(3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one

About (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one

(3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one (PubChem CID 23807432) has the molecular formula C34H31BrN2O6S and a molecular weight of 675.60 g/mol. Its IUPAC name is (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one.

Molecular Properties

Compound Name	(3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
PubChem CID	23807432
Molecular Formula	C34H31BrN2O6S
Molecular Weight	675.60 g/mol
Exact Mass	674.11
IUPAC Name	(3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
SMILES	O=C1N(CCS(=O)(=O)c2ccccc2)c2ccccc2C[C@]12N=C(c1ccc(OCCCO)cc1)O[C@@H]2c1ccc(Br)cc1
InChI	InChI=1S/C34H31BrN2O6S/c35-27-15-11-24(12-16-27)31-34(36-32(43-31)25-13-17-28(18-14-25)42-21-6-20-38)23-26-7-4-5-10-30(26)37(33(34)39)19-22-44(40,41)29-8-2-1-3-9-29/h1-5,7-18,31,38H,6,19-23H2/t31-,34-/m1/s1
InChIKey	FVSKTJRBQOCHMI-QIKUIUABSA-N
XLogP	5.53
TPSA	105.50 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?

The IUPAC name of (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one (CID 23807432) is (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one.

What is the SMILES notation for (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?

The canonical SMILES for (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one is O=C1N(CCS(=O)(=O)c2ccccc2)c2ccccc2C[C@]12N=C(c1ccc(OCCCO)cc1)O[C@@H]2c1ccc(Br)cc1.

What is the InChIKey of (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?

The InChIKey is FVSKTJRBQOCHMI-QIKUIUABSA-N. The full InChI is InChI=1S/C34H31BrN2O6S/c35-27-15-11-24(12-16-27)31-34(36-32(43-31)25-13-17-28(18-14-25)42-21-6-20-38)23-26-7-4-5-10-30(26)37(33(34)39)19-22-44(40,41)29-8-2-1-3-9-29/h1-5,7-18,31,38H,6,19-23H2/t31-,34-/m1/s1.

What are the key properties of (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?

(3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one has a molecular weight of 675.60 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5'R)-1-[2-(benzenesulfonyl)ethyl]-5'-(4-bromophenyl)-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one is sourced from PubChem (CID 23807432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).