(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate

C21H17ClO4 — CID 7923726

IUPAC(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C21H17ClO4/c1-2-3-15-12-21(24)26-19-13-17(9-10-18(15)19)25-20(23)11-6-14-4-7-16(22)8-5-14/h4-13H,2-3H2,1H3/b11-6+
InChIKeyCZGUOTLLRLHJSV-IZZDOVSWSA-N
MW368.82 g/mol
LogP5.02
Rot. Bonds5

About (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate

(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7923726) has the molecular formula C21H17ClO4 and a molecular weight of 368.82 g/mol. Its IUPAC name is (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7923726
Molecular FormulaC21H17ClO4
Molecular Weight368.82 g/mol
Exact Mass368.08
IUPAC Name(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCCc1cc(=O)oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C21H17ClO4/c1-2-3-15-12-21(24)26-19-13-17(9-10-18(15)19)25-20(23)11-6-14-4-7-16(22)8-5-14/h4-13H,2-3H2,1H3/b11-6+
InChIKeyCZGUOTLLRLHJSV-IZZDOVSWSA-N
XLogP5.02
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.02
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

(2-oxo-4-propylchromen-7-yl) 3-thiophen-2-ylprop-2-enoate
CID 2730624
(2-oxo-4-propylchromen-7-yl) 2-chlorobenzoate
CID 2730629
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
(2-oxo-4-propylchromen-7-yl) 5,6-dichloropyridine-3-carboxylate
CID 7750795
7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 23827898
(2-oxo-4-propylchromen-7-yl) 4-fluorobenzoate
CID 7923721
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 19175214
7-(6-chloro-2-methylpyrimidin-4-yl)oxy-4-propylchromen-2-one
CID 133280797
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
(2-oxo-4-propylchromen-7-yl) 2-(2-methylphenoxy)acetate
CID 7750798

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7923726) is (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate is CCCc1cc(=O)oc2cc(OC(=O)/C=C/c3ccc(Cl)cc3)ccc12.
What is the InChIKey of (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is CZGUOTLLRLHJSV-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H17ClO4/c1-2-3-15-12-21(24)26-19-13-17(9-10-18(15)19)25-20(23)11-6-14-4-7-16(22)8-5-14/h4-13H,2-3H2,1H3/b11-6+.
What are the key properties of (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate?
(2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 368.82 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propylchromen-7-yl) (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7923726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).