4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid

C36H31NO5 — CID 71241990

IUPAC4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid
SMILESCOc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(CO)c4)ccc2n3-c2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C36H31NO5/c1-41-31-8-3-7-26(20-31)28-11-17-35-33(22-28)32-21-27(25-6-2-5-24(19-25)23-38)10-16-34(32)37(35)29-12-14-30(15-13-29)42-18-4-9-36(39)40/h2-3,5-8,10-17,19-22,38H,4,9,18,23H2,1H3,(H,39,40)
InChIKeyWAAUPCRLXPNOTL-UHFFFAOYSA-N
MW557.65 g/mol
LogP7.86
Rot. Bonds10

About 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid

4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid (PubChem CID 71241990) has the molecular formula C36H31NO5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid
PubChem CID71241990
Molecular FormulaC36H31NO5
Molecular Weight557.65 g/mol
Exact Mass557.22
IUPAC Name4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid
SMILESCOc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(CO)c4)ccc2n3-c2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C36H31NO5/c1-41-31-8-3-7-26(20-31)28-11-17-35-33(22-28)32-21-27(25-6-2-5-24(19-25)23-38)10-16-34(32)37(35)29-12-14-30(15-13-29)42-18-4-9-36(39)40/h2-3,5-8,10-17,19-22,38H,4,9,18,23H2,1H3,(H,39,40)
InChIKeyWAAUPCRLXPNOTL-UHFFFAOYSA-N
XLogP7.86
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
(3-methoxyphenyl)(113C)methanol
CID 11593446
[3-butoxy-4-(3-methoxyphenyl)phenyl]methanol
CID 58380155
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
CID 146135655
8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol
CID 58078016
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
4-[3-(hydroxymethyl)phenoxy]butanamide
CID 123197567
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
2-[3-fluoro-5-(3-methoxyphenyl)phenyl]acetic acid
CID 165436057
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid (CID 71241990) is 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid is COc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(CO)c4)ccc2n3-c2ccc(OCCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid?
The InChIKey is WAAUPCRLXPNOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NO5/c1-41-31-8-3-7-26(20-31)28-11-17-35-33(22-28)32-21-27(25-6-2-5-24(19-25)23-38)10-16-34(32)37(35)29-12-14-30(15-13-29)42-18-4-9-36(39)40/h2-3,5-8,10-17,19-22,38H,4,9,18,23H2,1H3,(H,39,40).
What are the key properties of 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid?
4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid has a molecular weight of 557.65 g/mol, XLogP of 7.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-(hydroxymethyl)phenyl]-6-(3-methoxyphenyl)carbazol-9-yl]phenoxy]butanoic acid is sourced from PubChem (CID 71241990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).