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

C30H30ClNO4 — CID 138677387

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

3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (PubChem CID 138677387) has the molecular formula C30H30ClNO4 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
• PubChem CID: 138677387
• Molecular Formula: C30H30ClNO4
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.19
• IUPAC Name: 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
• SMILES: COc1cc(C(=O)O)ccc1[C@H]1C[C@H](CNC(C)c2cccc3ccccc23)Oc2ccccc21.Cl
• InChI: InChI=1S/C30H29NO4.ClH/c1-19(23-12-7-9-20-8-3-4-10-24(20)23)31-18-22-17-27(25-11-5-6-13-28(25)35-22)26-15-14-21(30(32)33)16-29(26)34-2;/h3-16,19,22,27,31H,17-18H2,1-2H3,(H,32,33);1H/t19?,22-,27+;/m1./s1
• InChIKey: JLAJAILPSHYQMW-XBXRRRGXSA-N
• XLogP: 6.60
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

The IUPAC name of 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (CID 138677387) is 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

The canonical SMILES for 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is COc1cc(C(=O)O)ccc1[C@H]1C[C@H](CNC(C)c2cccc3ccccc23)Oc2ccccc21.Cl.

What is the InChIKey of 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

The InChIKey is JLAJAILPSHYQMW-XBXRRRGXSA-N. The full InChI is InChI=1S/C30H29NO4.ClH/c1-19(23-12-7-9-20-8-3-4-10-24(20)23)31-18-22-17-27(25-11-5-6-13-28(25)35-22)26-15-14-21(30(32)33)16-29(26)34-2;/h3-16,19,22,27,31H,17-18H2,1-2H3,(H,32,33);1H/t19?,22-,27+;/m1./s1.

What are the key properties of 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride has a molecular weight of 504.03 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 138677387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).