3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid

C28H31ClN2O4 — CID 24950234

IUPAC3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid
SMILESCCCNc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C28H31ClN2O4/c1-2-10-30-24-13-21(28(33)34)15-26(16-24)35-25-9-7-18-6-8-23(12-20(18)14-25)31-17-27(32)19-4-3-5-22(29)11-19/h3-5,7,9,11,13-16,23,27,30-32H,2,6,8,10,12,17H2,1H3,(H,33,34)/t23-,27-/m0/s1
InChIKeyOVMRHLQXMDOJKN-HOFKKMOUSA-N
MW495.02 g/mol
LogP5.83
Rot. Bonds10

About 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid (PubChem CID 24950234) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid
PubChem CID24950234
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Name3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid
SMILESCCCNc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C28H31ClN2O4/c1-2-10-30-24-13-21(28(33)34)15-26(16-24)35-25-9-7-18-6-8-23(12-20(18)14-25)31-17-27(32)19-4-3-5-22(29)11-19/h3-5,7,9,11,13-16,23,27,30-32H,2,6,8,10,12,17H2,1H3,(H,33,34)/t23-,27-/m0/s1
InChIKeyOVMRHLQXMDOJKN-HOFKKMOUSA-N
XLogP5.83
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid?
The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid (CID 24950234) is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid.
What is the SMILES notation for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid?
The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid is CCCNc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1.
What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid?
The InChIKey is OVMRHLQXMDOJKN-HOFKKMOUSA-N. The full InChI is InChI=1S/C28H31ClN2O4/c1-2-10-30-24-13-21(28(33)34)15-26(16-24)35-25-9-7-18-6-8-23(12-20(18)14-25)31-17-27(32)19-4-3-5-22(29)11-19/h3-5,7,9,11,13-16,23,27,30-32H,2,6,8,10,12,17H2,1H3,(H,33,34)/t23-,27-/m0/s1.
What are the key properties of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid?
3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid has a molecular weight of 495.02 g/mol, XLogP of 5.83, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid is sourced from PubChem (CID 24950234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).