(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate

C24H19NO4 — CID 40584912

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESCc1ccc2c(COC(=O)/C=C/c3ccc4ccccc4n3)cc(=O)oc2c1C
InChIInChI=1S/C24H19NO4/c1-15-7-11-20-18(13-23(27)29-24(20)16(15)2)14-28-22(26)12-10-19-9-8-17-5-3-4-6-21(17)25-19/h3-13H,14H2,1-2H3/b12-10+
InChIKeyZQCLMLWLSQDYCL-ZRDIBKRKSA-N
MW385.42 g/mol
LogP4.71
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 40584912) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID40584912
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESCc1ccc2c(COC(=O)/C=C/c3ccc4ccccc4n3)cc(=O)oc2c1C
InChIInChI=1S/C24H19NO4/c1-15-7-11-20-18(13-23(27)29-24(20)16(15)2)14-28-22(26)12-10-19-9-8-17-5-3-4-6-21(17)25-19/h3-13H,14H2,1-2H3/b12-10+
InChIKeyZQCLMLWLSQDYCL-ZRDIBKRKSA-N
XLogP4.71
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.71
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

4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 4532274
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 6311678
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
CID 6219607
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dichlorophenyl)prop-2-enoate
CID 4665231
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 6273303
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4644639
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868653
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4235611
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate (CID 40584912) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate is Cc1ccc2c(COC(=O)/C=C/c3ccc4ccccc4n3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is ZQCLMLWLSQDYCL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H19NO4/c1-15-7-11-20-18(13-23(27)29-24(20)16(15)2)14-28-22(26)12-10-19-9-8-17-5-3-4-6-21(17)25-19/h3-13H,14H2,1-2H3/b12-10+.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 40584912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).