3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde

C31H29ClO5 — CID 172690476

IUPAC3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCOc1ccc(COCc2cccc(-c3cccc(COc4ccc(C=O)c(O)c4Cl)c3C)c2C)cc1
InChIInChI=1S/C31H29ClO5/c1-20-24(18-36-17-22-10-13-26(35-3)14-11-22)6-4-8-27(20)28-9-5-7-25(21(28)2)19-37-29-15-12-23(16-33)31(34)30(29)32/h4-16,34H,17-19H2,1-3H3
InChIKeyBPLUOHCQJCRPHI-UHFFFAOYSA-N
MW517.02 g/mol
LogP7.45
Rot. Bonds10

About 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde

3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 172690476) has the molecular formula C31H29ClO5 and a molecular weight of 517.02 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
PubChem CID172690476
Molecular FormulaC31H29ClO5
Molecular Weight517.02 g/mol
Exact Mass516.17
IUPAC Name3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCOc1ccc(COCc2cccc(-c3cccc(COc4ccc(C=O)c(O)c4Cl)c3C)c2C)cc1
InChIInChI=1S/C31H29ClO5/c1-20-24(18-36-17-22-10-13-26(35-3)14-11-22)6-4-8-27(20)28-9-5-7-25(21(28)2)19-37-29-15-12-23(16-33)31(34)30(29)32/h4-16,34H,17-19H2,1-3H3
InChIKeyBPLUOHCQJCRPHI-UHFFFAOYSA-N
XLogP7.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.02
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methanol
CID 135360767
3-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
CID 118434771
5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
CID 134282624
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
CID 134294966
2-[(2-chloro-3-fluorophenyl)methoxy]-4-methoxybenzaldehyde
CID 115886848
6-[[3-[2-fluoro-3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]phenyl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
CID 135361431
3-ethynyl-4-[[3-[3-[(2-ethynyl-4-methoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 134309891
2-chloro-4-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 89247022
5-[(4-methoxyphenyl)methoxymethyl]-2,4-dimethylpyridin-3-ol
CID 155358636
2-chloro-3-methyl-4-phenylmethoxybenzaldehyde
CID 164892231
2-[3-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-2-methylphenyl]benzonitrile
CID 174997508

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The IUPAC name of 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde (CID 172690476) is 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde is COc1ccc(COCc2cccc(-c3cccc(COc4ccc(C=O)c(O)c4Cl)c3C)c2C)cc1.
What is the InChIKey of 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The InChIKey is BPLUOHCQJCRPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClO5/c1-20-24(18-36-17-22-10-13-26(35-3)14-11-22)6-4-8-27(20)28-9-5-7-25(21(28)2)19-37-29-15-12-23(16-33)31(34)30(29)32/h4-16,34H,17-19H2,1-3H3.
What are the key properties of 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 517.02 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-4-[[3-[3-[(4-methoxyphenyl)methoxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 172690476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).