4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

C28H31NO5 — CID 59060829

IUPAC4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESCCc1ccc(OCC(O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)cc1
InChIInChI=1S/C28H31NO5/c1-2-19-3-11-25(12-4-19)33-18-24(30)16-29-17-26-13-9-23-15-22(10-14-27(23)34-26)20-5-7-21(8-6-20)28(31)32/h3-8,10-12,14-15,24,26,29-30H,2,9,13,16-18H2,1H3,(H,31,32)/t24?,26-/m1/s1
InChIKeyWCURNGOIPQHKSU-JUERFOTFSA-N
MW461.56 g/mol
LogP4.34
Rot. Bonds10

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

4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (PubChem CID 59060829) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
PubChem CID59060829
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESCCc1ccc(OCC(O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)cc1
InChIInChI=1S/C28H31NO5/c1-2-19-3-11-25(12-4-19)33-18-24(30)16-29-17-26-13-9-23-15-22(10-14-27(23)34-26)20-5-7-21(8-6-20)28(31)32/h3-8,10-12,14-15,24,26,29-30H,2,9,13,16-18H2,1H3,(H,31,32)/t24?,26-/m1/s1
InChIKeyWCURNGOIPQHKSU-JUERFOTFSA-N
XLogP4.34
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627893
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
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
N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide
CID 139997501
3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 22744231
4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060887
tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060780
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-[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162013975
3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 20627863
tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060814

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The IUPAC name of 4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (CID 59060829) is 4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is CCc1ccc(OCC(O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)cc1.
What is the InChIKey of 4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The InChIKey is WCURNGOIPQHKSU-JUERFOTFSA-N. The full InChI is InChI=1S/C28H31NO5/c1-2-19-3-11-25(12-4-19)33-18-24(30)16-29-17-26-13-9-23-15-22(10-14-27(23)34-26)20-5-7-21(8-6-20)28(31)32/h3-8,10-12,14-15,24,26,29-30H,2,9,13,16-18H2,1H3,(H,31,32)/t24?,26-/m1/s1.
What are the key properties of 4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is sourced from PubChem (CID 59060829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).