(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol

C27H28ClNO2S — CID 67597609

IUPAC(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@@H](c1ccc(Cl)cc1)[C@H]2c1ccc(SCCN2CCCC2)cc1
InChIInChI=1S/C27H28ClNO2S/c28-21-7-3-19(4-8-21)25-18-31-26-17-22(30)9-12-24(26)27(25)20-5-10-23(11-6-20)32-16-15-29-13-1-2-14-29/h3-12,17,25,27,30H,1-2,13-16,18H2/t25-,27-/m0/s1
InChIKeyGRYQUIFDUKEFAR-BDYUSTAISA-N
MW466.05 g/mol
LogP6.54
Rot. Bonds6

About (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol

(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 67597609) has the molecular formula C27H28ClNO2S and a molecular weight of 466.05 g/mol. Its IUPAC name is (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID67597609
Molecular FormulaC27H28ClNO2S
Molecular Weight466.05 g/mol
Exact Mass465.15
IUPAC Name(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@@H](c1ccc(Cl)cc1)[C@H]2c1ccc(SCCN2CCCC2)cc1
InChIInChI=1S/C27H28ClNO2S/c28-21-7-3-19(4-8-21)25-18-31-26-17-22(30)9-12-24(26)27(25)20-5-10-23(11-6-20)32-16-15-29-13-1-2-14-29/h3-12,17,25,27,30H,1-2,13-16,18H2/t25-,27-/m0/s1
InChIKeyGRYQUIFDUKEFAR-BDYUSTAISA-N
XLogP6.54
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.05
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-(4-hydroxyphenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 54471532
(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 67595948
(3R,4S)-3-phenyl-4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67595416
1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine
CID 102510804
(3S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603321
(3R,4S)-3-phenyl-4-[4-(5-pyrrolidin-1-ylpentylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67595481
(3R,4S)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67597433
(3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 67596177
4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 67596101
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
(4S)-3,4-bis(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 146292723
3-phenyl-4-[4-(9-pyrrolidin-1-ylnonyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 57157982

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (CID 67597609) is (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is Oc1ccc2c(c1)OC[C@@H](c1ccc(Cl)cc1)[C@H]2c1ccc(SCCN2CCCC2)cc1.
What is the InChIKey of (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is GRYQUIFDUKEFAR-BDYUSTAISA-N. The full InChI is InChI=1S/C27H28ClNO2S/c28-21-7-3-19(4-8-21)25-18-31-26-17-22(30)9-12-24(26)27(25)20-5-10-23(11-6-20)32-16-15-29-13-1-2-14-29/h3-12,17,25,27,30H,1-2,13-16,18H2/t25-,27-/m0/s1.
What are the key properties of (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 466.05 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 67597609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).