3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid

C27H29NO5 — CID 87652396

IUPAC3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1C=NOCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29NO5/c1-19(2)33-26(27(29)30)16-21-11-14-25(31-3)24(15-21)17-28-32-18-20-9-12-23(13-10-20)22-7-5-4-6-8-22/h4-15,17,19,26H,16,18H2,1-3H3,(H,29,30)
InChIKeyWZVAXOSWXHRCHD-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.33
Rot. Bonds11

About 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 87652396) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID87652396
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCOc1ccc(CC(OC(C)C)C(=O)O)cc1C=NOCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H29NO5/c1-19(2)33-26(27(29)30)16-21-11-14-25(31-3)24(15-21)17-28-32-18-20-9-12-23(13-10-20)22-7-5-4-6-8-22/h4-15,17,19,26H,16,18H2,1-3H3,(H,29,30)
InChIKeyWZVAXOSWXHRCHD-UHFFFAOYSA-N
XLogP5.33
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571
1-(2-methoxyphenyl)-N-phenylmethoxymethanimine
CID 75981021
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
methyl 4-[[(E)-(2-methoxyphenyl)methylideneamino]oxymethyl]benzoate
CID 6905552
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
3-[[(2,5-dimethoxyphenyl)methylideneamino]oxymethyl]-N-phenylbenzamide
CID 55856578
3-[4-methoxy-3-[1-[(1-methyl-5-phenylpyrazole-3-carbonyl)amino]ethyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 22494198
3-[4-methoxy-3-[[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777264
2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115788
(2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone
CID 141270318

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid (CID 87652396) is 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid is COc1ccc(CC(OC(C)C)C(=O)O)cc1C=NOCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is WZVAXOSWXHRCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-19(2)33-26(27(29)30)16-21-11-14-25(31-3)24(15-21)17-28-32-18-20-9-12-23(13-10-20)22-7-5-4-6-8-22/h4-15,17,19,26H,16,18H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 447.53 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[(4-phenylphenyl)methoxyiminomethyl]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 87652396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).