ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate

C27H26BrNO3 — CID 101463972

IUPACethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate
SMILESCCOC(=O)C1Nc2ccc(Br)cc2C(c2ccccc2)(c2ccc(OC)cc2)C12CC2
InChIInChI=1S/C27H26BrNO3/c1-3-32-25(30)24-26(15-16-26)27(18-7-5-4-6-8-18,19-9-12-21(31-2)13-10-19)22-17-20(28)11-14-23(22)29-24/h4-14,17,24,29H,3,15-16H2,1-2H3
InChIKeyFROBQTLUOPZKBU-UHFFFAOYSA-N
MW492.41 g/mol
LogP5.93
Rot. Bonds5

About ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate

ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate (PubChem CID 101463972) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate
PubChem CID101463972
Molecular FormulaC27H26BrNO3
Molecular Weight492.41 g/mol
Exact Mass491.11
IUPAC Nameethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate
SMILESCCOC(=O)C1Nc2ccc(Br)cc2C(c2ccccc2)(c2ccc(OC)cc2)C12CC2
InChIInChI=1S/C27H26BrNO3/c1-3-32-25(30)24-26(15-16-26)27(18-7-5-4-6-8-18,19-9-12-21(31-2)13-10-19)22-17-20(28)11-14-23(22)29-24/h4-14,17,24,29H,3,15-16H2,1-2H3
InChIKeyFROBQTLUOPZKBU-UHFFFAOYSA-N
XLogP5.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate with MolForge

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Related Compounds

methyl 4,4-diphenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate
CID 132594646
diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
CID 122193082
ethyl 6-bromo-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylate
CID 105360270
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
(2R,4R)-4-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-4-methylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]
CID 101235769
ethyl 2-methoxy-5,6-dihydrophenanthridine-6-carboxylate
CID 132522989
ethyl 4-ethyl-1-(4-methoxyphenyl)bicyclo[1.1.0]butane-2-carboxylate
CID 140932210
ethyl 3-(2-bromophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360114
(5R)-7-bromo-4-(4-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159760
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
methyl 4-bromo-2-(1-cyano-2-ethoxycarbonylcyclopropyl)benzoate
CID 163371034
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate?
The IUPAC name of ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate (CID 101463972) is ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate is CCOC(=O)C1Nc2ccc(Br)cc2C(c2ccccc2)(c2ccc(OC)cc2)C12CC2.
What is the InChIKey of ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate?
The InChIKey is FROBQTLUOPZKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-3-32-25(30)24-26(15-16-26)27(18-7-5-4-6-8-18,19-9-12-21(31-2)13-10-19)22-17-20(28)11-14-23(22)29-24/h4-14,17,24,29H,3,15-16H2,1-2H3.
What are the key properties of ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate?
ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate has a molecular weight of 492.41 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-(4-methoxyphenyl)-4-phenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 101463972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).