3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid

C24H19NO6 — CID 7261584

IUPAC3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3c(ccc4ccccc43)n2)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C24H19NO6/c1-13(23(26)27)31-20-10-8-15(11-21(20)30-2)19-12-17(24(28)29)22-16-6-4-3-5-14(16)7-9-18(22)25-19/h3-13H,1-2H3,(H,26,27)(H,28,29)/t13-/m1/s1
InChIKeyKECNSUZBDCJCNS-CYBMUJFWSA-N
MW417.42 g/mol
LogP4.61
Rot. Bonds6

About 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid

3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid (PubChem CID 7261584) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid
PubChem CID7261584
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)c3c(ccc4ccccc43)n2)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C24H19NO6/c1-13(23(26)27)31-20-10-8-15(11-21(20)30-2)19-12-17(24(28)29)22-16-6-4-3-5-14(16)7-9-18(22)25-19/h3-13H,1-2H3,(H,26,27)(H,28,29)/t13-/m1/s1
InChIKeyKECNSUZBDCJCNS-CYBMUJFWSA-N
XLogP4.61
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(3,4-dimethoxyphenyl)benzo[f]quinolin-1-yl]acetate
CID 3648105
3-[3-methoxy-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)oxyphenyl]benzo[f]quinoline-1-carboxylate
CID 7102670
6-butan-2-yl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
CID 3384731
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
3-(3-methoxy-4-phenylmethoxyphenyl)-1-methylbenzo[f]quinoline
CID 3111565
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
carbonic acid;2-(3,4-dimethoxyphenyl)quinoline
CID 70367637
[2-(3,4-dimethoxyphenyl)quinolin-4-yl] hydrogen carbonate
CID 70367689
2-(2-methoxynaphthalen-1-yl)-6-methylquinoline-4-carboxylic acid
CID 7139738
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 3253298
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid?
The IUPAC name of 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid (CID 7261584) is 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid?
The canonical SMILES for 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid is COc1cc(-c2cc(C(=O)O)c3c(ccc4ccccc43)n2)ccc1O[C@H](C)C(=O)O.
What is the InChIKey of 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid?
The InChIKey is KECNSUZBDCJCNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19NO6/c1-13(23(26)27)31-20-10-8-15(11-21(20)30-2)19-12-17(24(28)29)22-16-6-4-3-5-14(16)7-9-18(22)25-19/h3-13H,1-2H3,(H,26,27)(H,28,29)/t13-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid?
3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid has a molecular weight of 417.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]benzo[f]quinoline-1-carboxylic acid is sourced from PubChem (CID 7261584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).