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

C29H33NO6 — CID 20627893

IUPAC4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESCCOc1cc(C)ccc1OCC(O)CNCC1CCc2cc(-c3ccc(C(=O)O)cc3)ccc2O1
InChIInChI=1S/C29H33NO6/c1-3-34-28-14-19(2)4-12-27(28)35-18-24(31)16-30-17-25-11-9-23-15-22(10-13-26(23)36-25)20-5-7-21(8-6-20)29(32)33/h4-8,10,12-15,24-25,30-31H,3,9,11,16-18H2,1-2H3,(H,32,33)
InChIKeyMYOHWSQNGCMFJD-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.48
Rot. Bonds11

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

4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (PubChem CID 20627893) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
PubChem CID20627893
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
SMILESCCOc1cc(C)ccc1OCC(O)CNCC1CCc2cc(-c3ccc(C(=O)O)cc3)ccc2O1
InChIInChI=1S/C29H33NO6/c1-3-34-28-14-19(2)4-12-27(28)35-18-24(31)16-30-17-25-11-9-23-15-22(10-13-26(23)36-25)20-5-7-21(8-6-20)29(32)33/h4-8,10,12-15,24-25,30-31H,3,9,11,16-18H2,1-2H3,(H,32,33)
InChIKeyMYOHWSQNGCMFJD-UHFFFAOYSA-N
XLogP4.48
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid with MolForge

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Related Compounds

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-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060829
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-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 160796958
3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 22744231
2-[[6-(4-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 142182103
2-[(2R)-6-methyl-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 147031963
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
(2R)-1-(2-ethyl-4-fluorophenoxy)-3-[2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethylamino]propan-2-ol
CID 143827498
3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
CID 63928186
methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate
CID 8002711
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The IUPAC name of 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (CID 20627893) is 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The canonical SMILES for 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is CCOc1cc(C)ccc1OCC(O)CNCC1CCc2cc(-c3ccc(C(=O)O)cc3)ccc2O1.
What is the InChIKey of 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
The InChIKey is MYOHWSQNGCMFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-3-34-28-14-19(2)4-12-27(28)35-18-24(31)16-30-17-25-11-9-23-15-22(10-13-26(23)36-25)20-5-7-21(8-6-20)29(32)33/h4-8,10,12-15,24-25,30-31H,3,9,11,16-18H2,1-2H3,(H,32,33).
What are the key properties of 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?
4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid has a molecular weight of 491.58 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is sourced from PubChem (CID 20627893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).