2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid

C31H29NO5 — CID 138606847

IUPAC2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1CNc1cccc(O)c1C(=O)O
InChIInChI=1S/C31H29NO5/c1-20-22(11-7-12-24(20)23-9-5-4-6-10-23)16-15-21-17-28(36-2)25(29(18-21)37-3)19-32-26-13-8-14-27(33)30(26)31(34)35/h4-18,32-33H,19H2,1-3H3,(H,34,35)/b16-15+
InChIKeyOTWSEWCJCVZLCO-FOCLMDBBSA-N
MW495.58 g/mol
LogP6.87
Rot. Bonds9

About 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid

2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid (PubChem CID 138606847) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid
PubChem CID138606847
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1CNc1cccc(O)c1C(=O)O
InChIInChI=1S/C31H29NO5/c1-20-22(11-7-12-24(20)23-9-5-4-6-10-23)16-15-21-17-28(36-2)25(29(18-21)37-3)19-32-26-13-8-14-27(33)30(26)31(34)35/h4-18,32-33H,19H2,1-3H3,(H,34,35)/b16-15+
InChIKeyOTWSEWCJCVZLCO-FOCLMDBBSA-N
XLogP6.87
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid
CID 138632492
2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid
CID 139558242
2-ethyl-1,3-dimethoxy-5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzene
CID 145435822
2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166671788
2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol
CID 160905765
4-[3-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]benzamide
CID 158892469
2-(2-methoxyanilino)-N-(2-phenylphenyl)acetamide
CID 9080600
(E)-N-(2-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7929957
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291055
2-[2-(4-hydroxyphenyl)ethenyl]-6-methoxybenzoic acid
CID 162893724
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid?
The IUPAC name of 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid (CID 138606847) is 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid.
What is the SMILES notation for 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid?
The canonical SMILES for 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid is COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1CNc1cccc(O)c1C(=O)O.
What is the InChIKey of 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid?
The InChIKey is OTWSEWCJCVZLCO-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H29NO5/c1-20-22(11-7-12-24(20)23-9-5-4-6-10-23)16-15-21-17-28(36-2)25(29(18-21)37-3)19-32-26-13-8-14-27(33)30(26)31(34)35/h4-18,32-33H,19H2,1-3H3,(H,34,35)/b16-15+.
What are the key properties of 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid?
2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid has a molecular weight of 495.58 g/mol, XLogP of 6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid is sourced from PubChem (CID 138606847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).