3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide

C29H36N2O7 — CID 67309500

IUPAC3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide
SMILESCCCCCCCCOc1c(NC(=O)C=Cc2cc(OC)c(O)c(OC)c2)ccc2c(O)cc(=O)n(C)c12
InChIInChI=1S/C29H36N2O7/c1-5-6-7-8-9-10-15-38-29-21(13-12-20-22(32)18-26(34)31(2)27(20)29)30-25(33)14-11-19-16-23(36-3)28(35)24(17-19)37-4/h11-14,16-18,32,35H,5-10,15H2,1-4H3,(H,30,33)
InChIKeyKMVVTMTWTIQIFG-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.36
Rot. Bonds13

About 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide

3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide (PubChem CID 67309500) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide
PubChem CID67309500
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide
SMILESCCCCCCCCOc1c(NC(=O)C=Cc2cc(OC)c(O)c(OC)c2)ccc2c(O)cc(=O)n(C)c12
InChIInChI=1S/C29H36N2O7/c1-5-6-7-8-9-10-15-38-29-21(13-12-20-22(32)18-26(34)31(2)27(20)29)30-25(33)14-11-19-16-23(36-3)28(35)24(17-19)37-4/h11-14,16-18,32,35H,5-10,15H2,1-4H3,(H,30,33)
InChIKeyKMVVTMTWTIQIFG-UHFFFAOYSA-N
XLogP5.36
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 21217791
3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 3271455
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495445
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[3-[methyl-(2-octoxyacetyl)amino]phenyl]prop-2-enamide
CID 140995406
N-(4-ethoxy-1-methylindazol-7-yl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67338693
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 53267301

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide?
The IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide (CID 67309500) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide is CCCCCCCCOc1c(NC(=O)C=Cc2cc(OC)c(O)c(OC)c2)ccc2c(O)cc(=O)n(C)c12.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide?
The InChIKey is KMVVTMTWTIQIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-5-6-7-8-9-10-15-38-29-21(13-12-20-22(32)18-26(34)31(2)27(20)29)30-25(33)14-11-19-16-23(36-3)28(35)24(17-19)37-4/h11-14,16-18,32,35H,5-10,15H2,1-4H3,(H,30,33).
What are the key properties of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide?
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide has a molecular weight of 524.61 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide is sourced from PubChem (CID 67309500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).