4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

C27H29NO4 — CID 59060887

IUPAC4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESCc1ccc([C@H](O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)cc1C
InChIInChI=1S/C27H29NO4/c1-17-3-4-22(13-18(17)2)25(29)16-28-15-24-11-9-23-14-21(10-12-26(23)32-24)19-5-7-20(8-6-19)27(30)31/h3-8,10,12-14,24-25,28-29H,9,11,15-16H2,1-2H3,(H,30,31)/t24-,25-/m1/s1
InChIKeyXJHYUFRGOUBPTI-JWQCQUIFSA-N
MW431.53 g/mol
LogP4.69
Rot. Bonds7

About 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (PubChem CID 59060887) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
PubChem CID59060887
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESCc1ccc([C@H](O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)cc1C
InChIInChI=1S/C27H29NO4/c1-17-3-4-22(13-18(17)2)25(29)16-28-15-24-11-9-23-14-21(10-12-26(23)32-24)19-5-7-20(8-6-19)27(30)31/h3-8,10,12-14,24-25,28-29H,9,11,15-16H2,1-2H3,(H,30,31)/t24-,25-/m1/s1
InChIKeyXJHYUFRGOUBPTI-JWQCQUIFSA-N
XLogP4.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-2-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162013975
4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 160796958
4-[(2R)-2-[[[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159220292
4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060829
4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627876
4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627893
2-[[6-(4-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 142182103
4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid
CID 10278315
4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627899
2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87712639
[3-[(2R)-2-[[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 59118185
N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide
CID 22351373

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The IUPAC name of 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (CID 59060887) is 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is Cc1ccc([C@H](O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)cc1C.
What is the InChIKey of 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The InChIKey is XJHYUFRGOUBPTI-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H29NO4/c1-17-3-4-22(13-18(17)2)25(29)16-28-15-24-11-9-23-14-21(10-12-26(23)32-24)19-5-7-20(8-6-19)27(30)31/h3-8,10,12-14,24-25,28-29H,9,11,15-16H2,1-2H3,(H,30,31)/t24-,25-/m1/s1.
What are the key properties of 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid has a molecular weight of 431.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is sourced from PubChem (CID 59060887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).