(4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate

C24H29NO4 — CID 10069273

IUPAC(4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1
InChIInChI=1S/C24H29NO4/c1-6-28-22(26)17-7-10-19(11-8-17)29-23(27)18-9-12-21-20(15-18)24(4,5)13-14-25(21)16(2)3/h7-12,15-16H,6,13-14H2,1-5H3
InChIKeyFGJIKCQWQSSVPD-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.98
Rot. Bonds5

About (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate

(4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate (PubChem CID 10069273) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate
PubChem CID10069273
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1
InChIInChI=1S/C24H29NO4/c1-6-28-22(26)17-7-10-19(11-8-17)29-23(27)18-9-12-21-20(15-18)24(4,5)13-14-25(21)16(2)3/h7-12,15-16H,6,13-14H2,1-5H3
InChIKeyFGJIKCQWQSSVPD-UHFFFAOYSA-N
XLogP4.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate with MolForge

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Related Compounds

Bns-22
CID 25265819
4-(1-acetyl-4-oxo-1,4-dihydro-2H-3,1-benzoxazin-2-yl)phenyl acetate
CID 306804
1,4,4,7-Tetramethyl-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid 4-ethoxycarbonyl-phenyl ester
CID 10045395
1,4,4-Trimethyl-1,2,3,4-tetrahydro-quinoline-6-carboxylic acid 4-ethoxycarbonyl-phenyl ester
CID 10384337
4-Acetyl-4-[3-(1-methyl-2-oxo-1,2-dihydroquinolin-6-ylmethoxy)phenyl]tetrahydropyran
CID 10385788
4-Ethoxycarbonyl-4-[3-(1-methyl-2-oxo-1,2-dihydroquinolin-6-ylmethoxy)phenyl]tetrahydropyran
CID 10409943
Acetic acid 4-[4-(2-oxo-3,4-dihydro-2H-quinolin-1-yl)-piperidine-1-carbonyl]-phenyl ester
CID 14969523
3,4-dihydro-2H-quinolin-1-yl-(4-propoxyphenyl)methanone
CID 2182132
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid phenyl ester
CID 11163404
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid p-tolyl ester
CID 11244952
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid 4-fluoro-phenyl ester
CID 11268166
4-Methyl-3-oxo-2,3,5,6-tetrahydro-1H-pyrido[1,2-a]quinoline-8-carboxylic acid 3-methoxycarbonyl-phenyl ester
CID 11303884

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate (CID 10069273) is (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate is CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate?
The InChIKey is FGJIKCQWQSSVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-6-28-22(26)17-7-10-19(11-8-17)29-23(27)18-9-12-21-20(15-18)24(4,5)13-14-25(21)16(2)3/h7-12,15-16H,6,13-14H2,1-5H3.
What are the key properties of (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate?
(4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) 4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinoline-6-carboxylate is sourced from PubChem (CID 10069273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).