3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde

C75H76O21 — CID 159819043

IUPAC3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1.COc1cc(C=O)cc(OC)c1OC.COc1cc(C=O)ccc1OC(C)=O.COc1cc(C=O)ccc1OCc1ccccc1.COc1ccc(C=O)cc1OC.COc1cccc(C=O)c1.O=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C15H14O3.C14H12O2.C10H12O4.C10H10O4.2C9H10O3.C8H8O2/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12;15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;1-12-8-4-7(6-11)5-9(13-2)10(8)14-3;1-7(12)14-9-4-3-8(6-11)5-10(9)13-2;1-11-8-3-7(6-10)4-9(5-8)12-2;1-11-8-4-3-7(6-10)5-9(8)12-2;1-10-8-4-2-3-7(5-8)6-9/h2-10H,11H2,1H3;1-10H,11H2;4-6H,1-3H3;3-6H,1-2H3;2*3-6H,1-2H3;2-6H,1H3
InChIKeyNLZLEKNUSQFFCM-UHFFFAOYSA-N
MW1313.41 g/mol
LogP13.66
Rot. Bonds24

About 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde

3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde (PubChem CID 159819043) has the molecular formula C75H76O21 and a molecular weight of 1313.41 g/mol. Its IUPAC name is 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde.

Molecular Properties

Compound Name3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde
PubChem CID159819043
Molecular FormulaC75H76O21
Molecular Weight1313.41 g/mol
Exact Mass1312.49
IUPAC Name3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1.COc1cc(C=O)cc(OC)c1OC.COc1cc(C=O)ccc1OC(C)=O.COc1cc(C=O)ccc1OCc1ccccc1.COc1ccc(C=O)cc1OC.COc1cccc(C=O)c1.O=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C15H14O3.C14H12O2.C10H12O4.C10H10O4.2C9H10O3.C8H8O2/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12;15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;1-12-8-4-7(6-11)5-9(13-2)10(8)14-3;1-7(12)14-9-4-3-8(6-11)5-10(9)13-2;1-11-8-3-7(6-10)4-9(5-8)12-2;1-11-8-4-3-7(6-10)5-9(8)12-2;1-10-8-4-2-3-7(5-8)6-9/h2-10H,11H2,1H3;1-10H,11H2;4-6H,1-3H3;3-6H,1-2H3;2*3-6H,1-2H3;2-6H,1H3
InChIKeyNLZLEKNUSQFFCM-UHFFFAOYSA-N
XLogP13.66
TPSA256.55 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.41
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde with MolForge

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Related Compounds

(4-formyl-2-phenylmethoxyphenyl) acetate
CID 71357562
3-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]benzaldehyde
CID 11484837
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
1-methoxy-3-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-phenylmethoxybenzene
CID 141466658
4-phenylmethoxy-3-(tritiomethoxy)benzaldehyde
CID 10562246
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
1-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-3,5-dimethoxybenzene
CID 101267905
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
4-methoxy-3-(3-phenylmethoxyphenyl)benzaldehyde
CID 172879583
3-[(4-formyl-2-methoxyphenoxy)methyl]benzamide
CID 55631819
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde?
The IUPAC name of 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde (CID 159819043) is 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde.
What is the SMILES notation for 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde?
The canonical SMILES for 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde is COc1cc(C=O)cc(OC)c1.COc1cc(C=O)cc(OC)c1OC.COc1cc(C=O)ccc1OC(C)=O.COc1cc(C=O)ccc1OCc1ccccc1.COc1ccc(C=O)cc1OC.COc1cccc(C=O)c1.O=Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde?
The InChIKey is NLZLEKNUSQFFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3.C14H12O2.C10H12O4.C10H10O4.2C9H10O3.C8H8O2/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12;15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12;1-12-8-4-7(6-11)5-9(13-2)10(8)14-3;1-7(12)14-9-4-3-8(6-11)5-10(9)13-2;1-11-8-3-7(6-10)4-9(5-8)12-2;1-11-8-4-3-7(6-10)5-9(8)12-2;1-10-8-4-2-3-7(5-8)6-9/h2-10H,11H2,1H3;1-10H,11H2;4-6H,1-3H3;3-6H,1-2H3;2*3-6H,1-2H3;2-6H,1H3.
What are the key properties of 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde?
3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde has a molecular weight of 1313.41 g/mol, XLogP of 13.66, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxybenzaldehyde;3,5-dimethoxybenzaldehyde;(4-formyl-2-methoxyphenyl) acetate;3-methoxybenzaldehyde;3-methoxy-4-phenylmethoxybenzaldehyde;3-phenylmethoxybenzaldehyde;3,4,5-trimethoxybenzaldehyde is sourced from PubChem (CID 159819043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).