(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate

C25H19NO4 — CID 6219607

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C25H19NO4/c27-24(11-10-20-9-8-16-4-1-2-7-22(16)26-20)29-15-19-14-25(28)30-23-13-18-6-3-5-17(18)12-21(19)23/h1-2,4,7-14H,3,5-6,15H2/b11-10+
InChIKeyKHYYNALAZHXMTQ-ZHACJKMWSA-N
MW397.43 g/mol
LogP4.59
Rot. Bonds4

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 6219607) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID6219607
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C25H19NO4/c27-24(11-10-20-9-8-16-4-1-2-7-22(16)26-20)29-15-19-14-25(28)30-23-13-18-6-3-5-17(18)12-21(19)23/h1-2,4,7-14H,3,5-6,15H2/b11-10+
InChIKeyKHYYNALAZHXMTQ-ZHACJKMWSA-N
XLogP4.59
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
CID 40584912
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 4855684
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55326197
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2484221
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380997
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617786
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 4804318

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate (CID 6219607) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate is O=C(/C=C/c1ccc2ccccc2n1)OCc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is KHYYNALAZHXMTQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H19NO4/c27-24(11-10-20-9-8-16-4-1-2-7-22(16)26-20)29-15-19-14-25(28)30-23-13-18-6-3-5-17(18)12-21(19)23/h1-2,4,7-14H,3,5-6,15H2/b11-10+.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 397.43 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 6219607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).