(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

C26H25NO6 — CID 4804318

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1
InChIInChI=1S/C26H25NO6/c1-16(27-24(28)11-8-17-6-9-21(31-2)10-7-17)26(30)32-15-20-14-25(29)33-23-13-19-5-3-4-18(19)12-22(20)23/h6-14,16H,3-5,15H2,1-2H3,(H,27,28)
InChIKeyFJRNNMVGRBYTPJ-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.55
Rot. Bonds7

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 4804318) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID4804318
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1
InChIInChI=1S/C26H25NO6/c1-16(27-24(28)11-8-17-6-9-21(31-2)10-7-17)26(30)32-15-20-14-25(29)33-23-13-19-5-3-4-18(19)12-22(20)23/h6-14,16H,3-5,15H2,1-2H3,(H,27,28)
InChIKeyFJRNNMVGRBYTPJ-UHFFFAOYSA-N
XLogP3.55
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 25435161
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 2635190
4-[(4-methoxyphenyl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 29317962
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate
CID 16512081
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55928632
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380997

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (CID 4804318) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is COc1ccc(C=CC(=O)NC(C)C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is FJRNNMVGRBYTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-16(27-24(28)11-8-17-6-9-21(31-2)10-7-17)26(30)32-15-20-14-25(29)33-23-13-19-5-3-4-18(19)12-22(20)23/h6-14,16H,3-5,15H2,1-2H3,(H,27,28).
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 447.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 4804318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).