(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate

C29H23NO4 — CID 4644639

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3c(C)c(-c4ccccc4)nc4ccccc34)cc(=O)oc2c1C
InChIInChI=1S/C29H23NO4/c1-17-13-14-22-21(15-25(31)34-28(22)18(17)2)16-33-29(32)26-19(3)27(20-9-5-4-6-10-20)30-24-12-8-7-11-23(24)26/h4-15H,16H2,1-3H3
InChIKeyMXBNBXHVONWJRF-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.29
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 4644639) has the molecular formula C29H23NO4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID4644639
Molecular FormulaC29H23NO4
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1ccc2c(COC(=O)c3c(C)c(-c4ccccc4)nc4ccccc34)cc(=O)oc2c1C
InChIInChI=1S/C29H23NO4/c1-17-13-14-22-21(15-25(31)34-28(22)18(17)2)16-33-29(32)26-19(3)27(20-9-5-4-6-10-20)30-24-12-8-7-11-23(24)26/h4-15H,16H2,1-3H3
InChIKeyMXBNBXHVONWJRF-UHFFFAOYSA-N
XLogP6.29
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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 pyridine-2-carboxylate
CID 2552705
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 5253307
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-1H-quinoline-2-carboxylate
CID 7504456
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 4027476
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
CID 40584912
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4533117
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
CID 4850177
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4666775
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate (CID 4644639) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate is Cc1ccc2c(COC(=O)c3c(C)c(-c4ccccc4)nc4ccccc34)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is MXBNBXHVONWJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4/c1-17-13-14-22-21(15-25(31)34-28(22)18(17)2)16-33-29(32)26-19(3)27(20-9-5-4-6-10-20)30-24-12-8-7-11-23(24)26/h4-15H,16H2,1-3H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 6.29, 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 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 4644639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).