ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C29H34N2O3 — CID 118731808

IUPACethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-7-34-28(33)25-18(2)30-23-16-29(3,4)17-24(32)27(23)26(25)21-10-8-19(9-11-21)20-12-14-22(15-13-20)31(5)6/h8-15,26,30H,7,16-17H2,1-6H3
InChIKeyPXJDSBUGFFFNHD-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.59
Rot. Bonds5

About ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 118731808) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID118731808
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Nameethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-7-34-28(33)25-18(2)30-23-16-29(3,4)17-24(32)27(23)26(25)21-10-8-19(9-11-21)20-12-14-22(15-13-20)31(5)6/h8-15,26,30H,7,16-17H2,1-6H3
InChIKeyPXJDSBUGFFFNHD-UHFFFAOYSA-N
XLogP5.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 118731808) is ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is PXJDSBUGFFFNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-7-34-28(33)25-18(2)30-23-16-29(3,4)17-24(32)27(23)26(25)21-10-8-19(9-11-21)20-12-14-22(15-13-20)31(5)6/h8-15,26,30H,7,16-17H2,1-6H3.
What are the key properties of ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(dimethylamino)phenyl]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 118731808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).