1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid

C23H21NO5 — CID 135290459

IUPAC1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESC#CCOc1ccc(C=CC(=O)N2CCC(C(=O)O)c3ccccc32)cc1OC
InChIInChI=1S/C23H21NO5/c1-3-14-29-20-10-8-16(15-21(20)28-2)9-11-22(25)24-13-12-18(23(26)27)17-6-4-5-7-19(17)24/h1,4-11,15,18H,12-14H2,2H3,(H,26,27)
InChIKeyUHIZEKOOTLKCFB-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.33
Rot. Bonds6

About 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid

1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid (PubChem CID 135290459) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
PubChem CID135290459
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESC#CCOc1ccc(C=CC(=O)N2CCC(C(=O)O)c3ccccc32)cc1OC
InChIInChI=1S/C23H21NO5/c1-3-14-29-20-10-8-16(15-21(20)28-2)9-11-22(25)24-13-12-18(23(26)27)17-6-4-5-7-19(17)24/h1,4-11,15,18H,12-14H2,2H3,(H,26,27)
InChIKeyUHIZEKOOTLKCFB-UHFFFAOYSA-N
XLogP3.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
CID 75953931
4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
CID 52919175
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
CID 173379897
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 18276523
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid (CID 135290459) is 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid is C#CCOc1ccc(C=CC(=O)N2CCC(C(=O)O)c3ccccc32)cc1OC.
What is the InChIKey of 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The InChIKey is UHIZEKOOTLKCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-3-14-29-20-10-8-16(15-21(20)28-2)9-11-22(25)24-13-12-18(23(26)27)17-6-4-5-7-19(17)24/h1,4-11,15,18H,12-14H2,2H3,(H,26,27).
What are the key properties of 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 135290459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).