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

C27H28ClNO2 — CID 67595948

IUPAC(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@@H](c1ccc(Cl)cc1)[C@H]2c1ccc(CCN2CCCC2)cc1
InChIInChI=1S/C27H28ClNO2/c28-22-9-7-20(8-10-22)25-18-31-26-17-23(30)11-12-24(26)27(25)21-5-3-19(4-6-21)13-16-29-14-1-2-15-29/h3-12,17,25,27,30H,1-2,13-16,18H2/t25-,27-/m0/s1
InChIKeyQBBRKXYPDRQUMS-BDYUSTAISA-N
MW433.98 g/mol
LogP5.99
Rot. Bonds5

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

(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 67595948) has the molecular formula C27H28ClNO2 and a molecular weight of 433.98 g/mol. Its IUPAC name is (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID67595948
Molecular FormulaC27H28ClNO2
Molecular Weight433.98 g/mol
Exact Mass433.18
IUPAC Name(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@@H](c1ccc(Cl)cc1)[C@H]2c1ccc(CCN2CCCC2)cc1
InChIInChI=1S/C27H28ClNO2/c28-22-9-7-20(8-10-22)25-18-31-26-17-23(30)11-12-24(26)27(25)21-5-3-19(4-6-21)13-16-29-14-1-2-15-29/h3-12,17,25,27,30H,1-2,13-16,18H2/t25-,27-/m0/s1
InChIKeyQBBRKXYPDRQUMS-BDYUSTAISA-N
XLogP5.99
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (CID 67595948) is (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is Oc1ccc2c(c1)OC[C@@H](c1ccc(Cl)cc1)[C@H]2c1ccc(CCN2CCCC2)cc1.
What is the InChIKey of (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is QBBRKXYPDRQUMS-BDYUSTAISA-N. The full InChI is InChI=1S/C27H28ClNO2/c28-22-9-7-20(8-10-22)25-18-31-26-17-23(30)11-12-24(26)27(25)21-5-3-19(4-6-21)13-16-29-14-1-2-15-29/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-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
(3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 433.98 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-chlorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 67595948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).