(2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid

C29H19N3O6 — CID 22900416

IUPAC(2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid
SMILES[C-]#[N+]C1=C(c2ccccc2)/C(=C\C=C2\Oc3ccc(C(=O)O)cc3N2C)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C29H19N3O6/c1-30-26-25(17-6-4-3-5-7-17)21(32(27(26)33)20-11-8-18(9-12-20)28(34)35)13-15-24-31(2)22-16-19(29(36)37)10-14-23(22)38-24/h3-16H,2H3,(H,34,35)(H,36,37)/b21-13+,24-15+
InChIKeyNBQMQLWCOQKQAH-VIAAJXJMSA-N
MW505.49 g/mol
LogP5.01
Rot. Bonds5

About (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid

(2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid (PubChem CID 22900416) has the molecular formula C29H19N3O6 and a molecular weight of 505.49 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid
PubChem CID22900416
Molecular FormulaC29H19N3O6
Molecular Weight505.49 g/mol
Exact Mass505.13
IUPAC Name(2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid
SMILES[C-]#[N+]C1=C(c2ccccc2)/C(=C\C=C2\Oc3ccc(C(=O)O)cc3N2C)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C29H19N3O6/c1-30-26-25(17-6-4-3-5-7-17)21(32(27(26)33)20-11-8-18(9-12-20)28(34)35)13-15-24-31(2)22-16-19(29(36)37)10-14-23(22)38-24/h3-16H,2H3,(H,34,35)(H,36,37)/b21-13+,24-15+
InChIKeyNBQMQLWCOQKQAH-VIAAJXJMSA-N
XLogP5.01
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid with MolForge

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Related Compounds

(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid
CID 20713135
N,N-dimethylformamide;4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 139070471
2-(5-fluoro-3-methyl-1,3-benzoxazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 141149437
4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid
CID 90909601
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile
CID 72607052
2-methyl-1-(10-methylphenoxazin-2-yl)-2-morpholin-4-ylpropan-1-one
CID 19879386
4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 18724926
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 97103384
4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99652717

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid (CID 22900416) is (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid is [C-]#[N+]C1=C(c2ccccc2)/C(=C\C=C2\Oc3ccc(C(=O)O)cc3N2C)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is NBQMQLWCOQKQAH-VIAAJXJMSA-N. The full InChI is InChI=1S/C29H19N3O6/c1-30-26-25(17-6-4-3-5-7-17)21(32(27(26)33)20-11-8-18(9-12-20)28(34)35)13-15-24-31(2)22-16-19(29(36)37)10-14-23(22)38-24/h3-16H,2H3,(H,34,35)(H,36,37)/b21-13+,24-15+.
What are the key properties of (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid?
(2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 505.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 22900416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).