3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde

C34H28O4 — CID 134309891

IUPAC3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESC#Cc1cc(C=O)ccc1OCc1cccc(-c2cccc(COc3ccc(OC)cc3C#C)c2C)c1C
InChIInChI=1S/C34H28O4/c1-6-26-18-25(20-35)14-16-33(26)37-21-28-10-8-12-31(23(28)3)32-13-9-11-29(24(32)4)22-38-34-17-15-30(36-5)19-27(34)7-2/h1-2,8-20H,21-22H2,3-5H3
InChIKeyBDUBYWMDQDHSNF-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.91
Rot. Bonds9

About 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde

3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 134309891) has the molecular formula C34H28O4 and a molecular weight of 500.59 g/mol. Its IUPAC name is 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
PubChem CID134309891
Molecular FormulaC34H28O4
Molecular Weight500.59 g/mol
Exact Mass500.20
IUPAC Name3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESC#Cc1cc(C=O)ccc1OCc1cccc(-c2cccc(COc3ccc(OC)cc3C#C)c2C)c1C
InChIInChI=1S/C34H28O4/c1-6-26-18-25(20-35)14-16-33(26)37-21-28-10-8-12-31(23(28)3)32-13-9-11-29(24(32)4)22-38-34-17-15-30(36-5)19-27(34)7-2/h1-2,8-20H,21-22H2,3-5H3
InChIKeyBDUBYWMDQDHSNF-UHFFFAOYSA-N
XLogP6.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-4-methoxy-1-phenylmethoxybenzene
CID 154814757
5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
CID 134294966
3-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzaldehyde
CID 102876852
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223
3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 172690476
4-[(3-bromo-2-methylphenyl)methoxy]-3-chlorobenzaldehyde
CID 155818963
4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544600
3-(3-chloro-2-methylphenyl)-4-methoxybenzaldehyde
CID 82039287
2-ethynyl-4-methoxy-1-(2-phenylmethoxyphenyl)benzene
CID 168720092
3-methyl-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzaldehyde
CID 142284094
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-(difluoromethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid;3-(difluoromethyl)-4-[[3-[3-[[2-(difluoromethyl)-4-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde;(2S)-piperidine-2-carboxylic acid
CID 158085052

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The IUPAC name of 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde (CID 134309891) is 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde is C#Cc1cc(C=O)ccc1OCc1cccc(-c2cccc(COc3ccc(OC)cc3C#C)c2C)c1C.
What is the InChIKey of 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The InChIKey is BDUBYWMDQDHSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O4/c1-6-26-18-25(20-35)14-16-33(26)37-21-28-10-8-12-31(23(28)3)32-13-9-11-29(24(32)4)22-38-34-17-15-30(36-5)19-27(34)7-2/h1-2,8-20H,21-22H2,3-5H3.
What are the key properties of 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 500.59 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 134309891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).