4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate

C18H12N2O6-2 — CID 4092400

IUPAC4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1cccc2c(NC(=O)C=CC(=O)[O-])cccc12
InChIInChI=1S/C18H14N2O6/c21-15(7-9-17(23)24)19-13-5-1-3-11-12(13)4-2-6-14(11)20-16(22)8-10-18(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2
InChIKeyHPIVDRLTGFUGCE-UHFFFAOYSA-L
MW352.30 g/mol
LogP-0.67
Rot. Bonds6

About 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate

4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate (PubChem CID 4092400) has the molecular formula C18H12N2O6-2 and a molecular weight of 352.30 g/mol. Its IUPAC name is 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate
PubChem CID4092400
Molecular FormulaC18H12N2O6-2
Molecular Weight352.30 g/mol
Exact Mass352.07
IUPAC Name4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1cccc2c(NC(=O)C=CC(=O)[O-])cccc12
InChIInChI=1S/C18H14N2O6/c21-15(7-9-17(23)24)19-13-5-1-3-11-12(13)4-2-6-14(11)20-16(22)8-10-18(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2
InChIKeyHPIVDRLTGFUGCE-UHFFFAOYSA-L
XLogP-0.67
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate
CID 4622358
3-phenyl-N-[5-(3-phenylprop-2-enoylamino)naphthalen-1-yl]prop-2-enamide
CID 3507012
4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)but-2-enoate
CID 7218047
(E)-4-[2-(difluoromethylsulfanyl)anilino]-4-oxobut-2-enoate
CID 2330075
(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate
CID 6079917
(E)-3-(furan-2-yl)-N-[5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]naphthalen-1-yl]prop-2-enamide
CID 1326165
4-(3-fluoroanilino)-4-oxobut-2-enoate
CID 4281248
N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 43700254
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate
CID 6058220
4-oxo-4-(pyridin-2-ylamino)but-2-enoate
CID 4624953
3-naphthalen-1-yl-N-[2-(3-naphthalen-1-ylprop-2-enoylamino)phenyl]prop-2-enamide
CID 4233655

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate (CID 4092400) is 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate is O=C([O-])C=CC(=O)Nc1cccc2c(NC(=O)C=CC(=O)[O-])cccc12.
What is the InChIKey of 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate?
The InChIKey is HPIVDRLTGFUGCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14N2O6/c21-15(7-9-17(23)24)19-13-5-1-3-11-12(13)4-2-6-14(11)20-16(22)8-10-18(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-2.
What are the key properties of 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate?
4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate has a molecular weight of 352.30 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 4092400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).