sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde

C30H30ClNaO10 — CID 165023921

IUPACsodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde
SMILESCOc1ccc(CCl)cc1.COc1ccc(COc2c(O)cc(C=O)cc2O)cc1.O=Cc1cc(O)c(O)c(O)c1.[H-].[Na+]
InChIInChI=1S/C15H14O5.C8H9ClO.C7H6O4.Na.H/c1-19-12-4-2-10(3-5-12)9-20-15-13(17)6-11(8-16)7-14(15)18;1-10-8-4-2-7(6-9)3-5-8;8-3-4-1-5(9)7(11)6(10)2-4;;/h2-8,17-18H,9H2,1H3;2-5H,6H2,1H3;1-3,9-11H;;/q;;;+1;-1
InChIKeyJBJUIOXXZFCNFS-UHFFFAOYSA-N
MW609.00 g/mol
LogP2.66
Rot. Bonds8

About sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde

sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde (PubChem CID 165023921) has the molecular formula C30H30ClNaO10 and a molecular weight of 609.00 g/mol. Its IUPAC name is sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde.

Molecular Properties

Compound Namesodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde
PubChem CID165023921
Molecular FormulaC30H30ClNaO10
Molecular Weight609.00 g/mol
Exact Mass608.14
IUPAC Namesodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde
SMILESCOc1ccc(CCl)cc1.COc1ccc(COc2c(O)cc(C=O)cc2O)cc1.O=Cc1cc(O)c(O)c(O)c1.[H-].[Na+]
InChIInChI=1S/C15H14O5.C8H9ClO.C7H6O4.Na.H/c1-19-12-4-2-10(3-5-12)9-20-15-13(17)6-11(8-16)7-14(15)18;1-10-8-4-2-7(6-9)3-5-8;8-3-4-1-5(9)7(11)6(10)2-4;;/h2-8,17-18H,9H2,1H3;2-5H,6H2,1H3;1-3,9-11H;;/q;;;+1;-1
InChIKeyJBJUIOXXZFCNFS-UHFFFAOYSA-N
XLogP2.66
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.00
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde with MolForge

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Related Compounds

4-[(4-methoxyphenyl)methoxy]-3,5-dimethylbenzaldehyde
CID 28880560
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
2,4-difluoro-3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 170431907
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
5-[(4-methoxyphenyl)methoxy]pyridine-3-carbaldehyde
CID 113469448
1-chloro-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 28898530
3-formyl-5-[(4-methoxyphenyl)methoxy]benzonitrile
CID 87548973
6-[(4-methoxyphenyl)methoxy]pyridine-3-carbaldehyde
CID 80632122
2-chloro-4-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 89247022
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 43622745
1-(chloromethyl)-4-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 61270022

Frequently Asked Questions

What is the IUPAC name of sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde?
The IUPAC name of sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde (CID 165023921) is sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde.
What is the SMILES notation for sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde?
The canonical SMILES for sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde is COc1ccc(CCl)cc1.COc1ccc(COc2c(O)cc(C=O)cc2O)cc1.O=Cc1cc(O)c(O)c(O)c1.[H-].[Na+].
What is the InChIKey of sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde?
The InChIKey is JBJUIOXXZFCNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5.C8H9ClO.C7H6O4.Na.H/c1-19-12-4-2-10(3-5-12)9-20-15-13(17)6-11(8-16)7-14(15)18;1-10-8-4-2-7(6-9)3-5-8;8-3-4-1-5(9)7(11)6(10)2-4;;/h2-8,17-18H,9H2,1H3;2-5H,6H2,1H3;1-3,9-11H;;/q;;;+1;-1.
What are the key properties of sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde?
sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde has a molecular weight of 609.00 g/mol, XLogP of 2.66, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(chloromethyl)-4-methoxybenzene;3,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]benzaldehyde;hydride;3,4,5-trihydroxybenzaldehyde is sourced from PubChem (CID 165023921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).