4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

C31H31NO4 — CID 126683713

IUPAC4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(C)c1[C@@H]1C[C@H](CN[C@H](C)c2cccc3ccccc23)Oc2ccccc21
InChIInChI=1S/C31H31NO4/c1-19-23(31(33)34)15-16-29(35-3)30(19)27-17-22(36-28-14-7-6-12-26(27)28)18-32-20(2)24-13-8-10-21-9-4-5-11-25(21)24/h4-16,20,22,27,32H,17-18H2,1-3H3,(H,33,34)/t20-,22-,27-/m1/s1
InChIKeyONFIMAYMSOJCQO-AJFLCOCNSA-N
MW481.59 g/mol
LogP6.49
Rot. Bonds7

About 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (PubChem CID 126683713) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
PubChem CID126683713
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(C)c1[C@@H]1C[C@H](CN[C@H](C)c2cccc3ccccc23)Oc2ccccc21
InChIInChI=1S/C31H31NO4/c1-19-23(31(33)34)15-16-29(35-3)30(19)27-17-22(36-28-14-7-6-12-26(27)28)18-32-20(2)24-13-8-10-21-9-4-5-11-25(21)24/h4-16,20,22,27,32H,17-18H2,1-3H3,(H,33,34)/t20-,22-,27-/m1/s1
InChIKeyONFIMAYMSOJCQO-AJFLCOCNSA-N
XLogP6.49
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683852
3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 71730609
2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 71732023
4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123375843
2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
CID 126683755
4-[(2R)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2,3-dimethylbenzoic acid
CID 126683806
2-[[2-methyl-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoyl]amino]acetic acid;hydrochloride
CID 71730219
(1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 166661434
methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161986

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The IUPAC name of 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (CID 126683713) is 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.
What is the SMILES notation for 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The canonical SMILES for 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is COc1ccc(C(=O)O)c(C)c1[C@@H]1C[C@H](CN[C@H](C)c2cccc3ccccc23)Oc2ccccc21.
What is the InChIKey of 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The InChIKey is ONFIMAYMSOJCQO-AJFLCOCNSA-N. The full InChI is InChI=1S/C31H31NO4/c1-19-23(31(33)34)15-16-29(35-3)30(19)27-17-22(36-28-14-7-6-12-26(27)28)18-32-20(2)24-13-8-10-21-9-4-5-11-25(21)24/h4-16,20,22,27,32H,17-18H2,1-3H3,(H,33,34)/t20-,22-,27-/m1/s1.
What are the key properties of 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid has a molecular weight of 481.59 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is sourced from PubChem (CID 126683713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).