2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid

C24H21NO6 — CID 67849323

IUPAC2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C24H21NO6/c26-23(27)20(24(28)29)14-25-19-11-12-21(30-15-17-7-3-1-4-8-17)22(13-19)31-16-18-9-5-2-6-10-18/h1-14,25H,15-16H2,(H,26,27)(H,28,29)
InChIKeySAWMNLXUCVDVBI-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.31
Rot. Bonds10

About 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid

2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid (PubChem CID 67849323) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid
PubChem CID67849323
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C24H21NO6/c26-23(27)20(24(28)29)14-25-19-11-12-21(30-15-17-7-3-1-4-8-17)22(13-19)31-16-18-9-5-2-6-10-18/h1-14,25H,15-16H2,(H,26,27)(H,28,29)
InChIKeySAWMNLXUCVDVBI-UHFFFAOYSA-N
XLogP4.31
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
CID 134603737
(4-methoxy-3-phenylmethoxyphenyl)carbamic acid
CID 155170089
dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
CID 140877905
N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]acetamide
CID 6117131
[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]urea
CID 1267665
N-(3-phenylmethoxy-4-prop-2-enylphenyl)acetamide
CID 18973919
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
4-[(2-carboxybenzoyl)amino]-2-phenylmethoxybenzoic acid
CID 66574423
N-[3,4-bis(phenylmethoxy)phenyl]-3,3-bis[bis(phenylmethoxy)phosphoryl]-3-hydroxypropanamide
CID 23421516
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
3-ethoxy-N-(4-methylphenyl)-4-phenylmethoxybenzamide
CID 126086097
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid?
The IUPAC name of 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid (CID 67849323) is 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid?
The canonical SMILES for 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid is O=C(O)C(=CNc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid?
The InChIKey is SAWMNLXUCVDVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c26-23(27)20(24(28)29)14-25-19-11-12-21(30-15-17-7-3-1-4-8-17)22(13-19)31-16-18-9-5-2-6-10-18/h1-14,25H,15-16H2,(H,26,27)(H,28,29).
What are the key properties of 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid?
2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid has a molecular weight of 419.43 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid is sourced from PubChem (CID 67849323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).