(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid

C23H17NO5 — CID 70430753

IUPAC(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc2c(=O)c3c(oc2c1)/C(=C/c1ccccc1)CC3
InChIInChI=1S/C23H17NO5/c25-20(10-11-21(26)27)24-16-7-9-17-19(13-16)29-23-15(6-8-18(23)22(17)28)12-14-4-2-1-3-5-14/h1-5,7,9-13H,6,8H2,(H,24,25)(H,26,27)/b11-10-,15-12+
InChIKeyIDMLHCKUWBGBCK-WTPCJXRQSA-N
MW387.39 g/mol
LogP3.86
Rot. Bonds4

About (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 70430753) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
PubChem CID70430753
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc2c(=O)c3c(oc2c1)/C(=C/c1ccccc1)CC3
InChIInChI=1S/C23H17NO5/c25-20(10-11-21(26)27)24-16-7-9-17-19(13-16)29-23-15(6-8-18(23)22(17)28)12-14-4-2-1-3-5-14/h1-5,7,9-13H,6,8H2,(H,24,25)(H,26,27)/b11-10-,15-12+
InChIKeyIDMLHCKUWBGBCK-WTPCJXRQSA-N
XLogP3.86
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430370
2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 54407358
2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 70431210
4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid
CID 54209175
(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430967
ethyl 2-oxo-2-[[9-oxo-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]acetate
CID 151271783
N-[3-[(2,6-dichlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]-2-morpholin-4-ylacetamide
CID 57070326
2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54278752
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid
CID 13375226
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
CID 11099271

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid (CID 70430753) is (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc2c(=O)c3c(oc2c1)/C(=C/c1ccccc1)CC3.
What is the InChIKey of (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is IDMLHCKUWBGBCK-WTPCJXRQSA-N. The full InChI is InChI=1S/C23H17NO5/c25-20(10-11-21(26)27)24-16-7-9-17-19(13-16)29-23-15(6-8-18(23)22(17)28)12-14-4-2-1-3-5-14/h1-5,7,9-13H,6,8H2,(H,24,25)(H,26,27)/b11-10-,15-12+.
What are the key properties of (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 387.39 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70430753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).