(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'}

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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).