(4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate

C23H27NO4 — CID 10045395

IUPAC(4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cc3c(cc2C)N(C)CCC3(C)C)cc1
InChIInChI=1S/C23H27NO4/c1-6-27-21(25)16-7-9-17(10-8-16)28-22(26)18-14-19-20(13-15(18)2)24(5)12-11-23(19,3)4/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyNHPSIGTUSHGWRX-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.51
Rot. Bonds4

About (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate

(4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate (PubChem CID 10045395) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate
PubChem CID10045395
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cc3c(cc2C)N(C)CCC3(C)C)cc1
InChIInChI=1S/C23H27NO4/c1-6-27-21(25)16-7-9-17(10-8-16)28-22(26)18-14-19-20(13-15(18)2)24(5)12-11-23(19,3)4/h7-10,13-14H,6,11-12H2,1-5H3
InChIKeyNHPSIGTUSHGWRX-UHFFFAOYSA-N
XLogP4.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate (CID 10045395) is (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate is CCOC(=O)c1ccc(OC(=O)c2cc3c(cc2C)N(C)CCC3(C)C)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate?
The InChIKey is NHPSIGTUSHGWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-6-27-21(25)16-7-9-17(10-8-16)28-22(26)18-14-19-20(13-15(18)2)24(5)12-11-23(19,3)4/h7-10,13-14H,6,11-12H2,1-5H3.
What are the key properties of (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate?
(4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) 1,4,4,7-tetramethyl-2,3-dihydroquinoline-6-carboxylate is sourced from PubChem (CID 10045395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).