(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate

C21H16O4 — CID 815535

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C21H16O4/c22-20(12-9-14-5-2-1-3-6-14)24-15-10-11-17-16-7-4-8-18(16)21(23)25-19(17)13-15/h1-3,5-6,9-13H,4,7-8H2/b12-9+
InChIKeyKLDRBNXULBEOBK-FMIVXFBMSA-N
MW332.36 g/mol
LogP3.90
Rot. Bonds3

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate (PubChem CID 815535) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
PubChem CID815535
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C21H16O4/c22-20(12-9-14-5-2-1-3-6-14)24-15-10-11-17-16-7-4-8-18(16)21(23)25-19(17)13-15/h1-3,5-6,9-13H,4,7-8H2/b12-9+
InChIKeyKLDRBNXULBEOBK-FMIVXFBMSA-N
XLogP3.90
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 19177693
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-oxochromene-3-carboxylate
CID 19170323
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-phenylsulfanylbutanoate
CID 22831096
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
CID 2277257
(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 19175214
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20990096
O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
CID 15714359
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate (CID 815535) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate?
The InChIKey is KLDRBNXULBEOBK-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H16O4/c22-20(12-9-14-5-2-1-3-6-14)24-15-10-11-17-16-7-4-8-18(16)21(23)25-19(17)13-15/h1-3,5-6,9-13H,4,7-8H2/b12-9+.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 815535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).