(Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid

C18H14N2O6 — CID 70523849

IUPAC(Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc2ccccc2c1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H14N2O6/c21-14(7-9-16(23)24)19-13-6-5-11-3-1-2-4-12(11)18(13)20-15(22)8-10-17(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b9-7-,10-8-
InChIKeyBJQZBCMZFPOLET-XOHWUJONSA-N
MW354.32 g/mol
LogP2.00
Rot. Bonds6

About (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 70523849) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID70523849
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name(Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc2ccccc2c1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H14N2O6/c21-14(7-9-16(23)24)19-13-6-5-11-3-1-2-4-12(11)18(13)20-15(22)8-10-17(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b9-7-,10-8-
InChIKeyBJQZBCMZFPOLET-XOHWUJONSA-N
XLogP2.00
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
N-(2-methylnaphthalen-1-yl)but-2-enamide
CID 154201467
(Z)-4-[2-(naphthalen-1-ylamino)ethylamino]-4-oxobut-2-enoic acid
CID 82036808
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid
CID 115177297
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
4-oxo-4-(2-sulfoanilino)but-2-enoic acid
CID 54030607

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid (CID 70523849) is (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc2ccccc2c1NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is BJQZBCMZFPOLET-XOHWUJONSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-14(7-9-16(23)24)19-13-6-5-11-3-1-2-4-12(11)18(13)20-15(22)8-10-17(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b9-7-,10-8-.
What are the key properties of (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 354.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[1-[[(Z)-3-carboxyprop-2-enoyl]amino]naphthalen-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70523849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).