(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol

C29H33NO5 — CID 54195958

IUPAC(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESCOc1ccc([C@H]2COc3ccc(O)cc3[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1OC
InChIInChI=1S/C29H33NO5/c1-32-27-11-7-21(17-28(27)33-2)25-19-35-26-12-8-22(31)18-24(26)29(25)20-5-9-23(10-6-20)34-16-15-30-13-3-4-14-30/h5-12,17-18,25,29,31H,3-4,13-16,19H2,1-2H3/t25-,29-/m1/s1
InChIKeyPLUSLQQNNHBANU-VAVYLYDRSA-N
MW475.59 g/mol
LogP5.19
Rot. Bonds8

About (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol

(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 54195958) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID54195958
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESCOc1ccc([C@H]2COc3ccc(O)cc3[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1OC
InChIInChI=1S/C29H33NO5/c1-32-27-11-7-21(17-28(27)33-2)25-19-35-26-12-8-22(31)18-24(26)29(25)20-5-9-23(10-6-20)34-16-15-30-13-3-4-14-30/h5-12,17-18,25,29,31H,3-4,13-16,19H2,1-2H3/t25-,29-/m1/s1
InChIKeyPLUSLQQNNHBANU-VAVYLYDRSA-N
XLogP5.19
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 54195958) is (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is COc1ccc([C@H]2COc3ccc(O)cc3[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1OC.
What is the InChIKey of (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is PLUSLQQNNHBANU-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H33NO5/c1-32-27-11-7-21(17-28(27)33-2)25-19-35-26-12-8-22(31)18-24(26)29(25)20-5-9-23(10-6-20)34-16-15-30-13-3-4-14-30/h5-12,17-18,25,29,31H,3-4,13-16,19H2,1-2H3/t25-,29-/m1/s1.
What are the key properties of (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 475.59 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 54195958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).