2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

C30H27ClN2O5 — CID 10186786

IUPAC2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)CC[C@H](CNC[C@H](O)c2cccnc2)O3)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C30H27ClN2O5/c31-23-6-9-24(10-7-23)37-29-15-20(4-11-26(29)30(35)36)19-5-12-28-21(14-19)3-8-25(38-28)17-33-18-27(34)22-2-1-13-32-16-22/h1-2,4-7,9-16,25,27,33-34H,3,8,17-18H2,(H,35,36)/t25-,27+/m1/s1
InChIKeyNEQHVHSNHJQCBF-VPUSJEBWSA-N
MW531.01 g/mol
LogP5.91
Rot. Bonds9

About 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (PubChem CID 10186786) has the molecular formula C30H27ClN2O5 and a molecular weight of 531.01 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
PubChem CID10186786
Molecular FormulaC30H27ClN2O5
Molecular Weight531.01 g/mol
Exact Mass530.16
IUPAC Name2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)CC[C@H](CNC[C@H](O)c2cccnc2)O3)cc1Oc1ccc(Cl)cc1
InChIInChI=1S/C30H27ClN2O5/c31-23-6-9-24(10-7-23)37-29-15-20(4-11-26(29)30(35)36)19-5-12-28-21(14-19)3-8-25(38-28)17-33-18-27(34)22-2-1-13-32-16-22/h1-2,4-7,9-16,25,27,33-34H,3,8,17-18H2,(H,35,36)/t25-,27+/m1/s1
InChIKeyNEQHVHSNHJQCBF-VPUSJEBWSA-N
XLogP5.91
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The IUPAC name of 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (CID 10186786) is 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)CC[C@H](CNC[C@H](O)c2cccnc2)O3)cc1Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The InChIKey is NEQHVHSNHJQCBF-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H27ClN2O5/c31-23-6-9-24(10-7-23)37-29-15-20(4-11-26(29)30(35)36)19-5-12-28-21(14-19)3-8-25(38-28)17-33-18-27(34)22-2-1-13-32-16-22/h1-2,4-7,9-16,25,27,33-34H,3,8,17-18H2,(H,35,36)/t25-,27+/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid has a molecular weight of 531.01 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is sourced from PubChem (CID 10186786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).