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

C31H32ClNO4 — CID 71732023

IUPAC2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
SMILESCOc1c(C(=O)O)cccc1[C@@H]1C[C@H](CCN[C@H](C)c2cccc3ccccc23)Oc2ccccc21.Cl
InChIInChI=1S/C31H31NO4.ClH/c1-20(23-13-7-10-21-9-3-4-11-24(21)23)32-18-17-22-19-28(25-12-5-6-16-29(25)36-22)26-14-8-15-27(31(33)34)30(26)35-2;/h3-16,20,22,28,32H,17-19H2,1-2H3,(H,33,34);1H/t20-,22+,28-;/m1./s1
InChIKeyRXLMWTBWRXJPBE-BKLQYLDFSA-N
MW518.05 g/mol
LogP6.99
Rot. Bonds8

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

2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (PubChem CID 71732023) has the molecular formula C31H32ClNO4 and a molecular weight of 518.05 g/mol. Its IUPAC name is 2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
PubChem CID71732023
Molecular FormulaC31H32ClNO4
Molecular Weight518.05 g/mol
Exact Mass517.20
IUPAC Name2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
SMILESCOc1c(C(=O)O)cccc1[C@@H]1C[C@H](CCN[C@H](C)c2cccc3ccccc23)Oc2ccccc21.Cl
InChIInChI=1S/C31H31NO4.ClH/c1-20(23-13-7-10-21-9-3-4-11-24(21)23)32-18-17-22-19-28(25-12-5-6-16-29(25)36-22)26-14-8-15-27(31(33)34)30(26)35-2;/h3-16,20,22,28,32H,17-19H2,1-2H3,(H,33,34);1H/t20-,22+,28-;/m1./s1
InChIKeyRXLMWTBWRXJPBE-BKLQYLDFSA-N
XLogP6.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2-methoxy-3-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161986
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341
2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677309
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730996
3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123506825
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
2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683845
methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730864
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
CID 71731896

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
The IUPAC name of 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) is 2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for 2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is COc1c(C(=O)O)cccc1[C@@H]1C[C@H](CCN[C@H](C)c2cccc3ccccc23)Oc2ccccc21.Cl.
What is the InChIKey of 2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
The InChIKey is RXLMWTBWRXJPBE-BKLQYLDFSA-N. The full InChI is InChI=1S/C31H31NO4.ClH/c1-20(23-13-7-10-21-9-3-4-11-24(21)23)32-18-17-22-19-28(25-12-5-6-16-29(25)36-22)26-14-8-15-27(31(33)34)30(26)35-2;/h3-16,20,22,28,32H,17-19H2,1-2H3,(H,33,34);1H/t20-,22+,28-;/m1./s1.
What are the key properties of 2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride has a molecular weight of 518.05 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(2R,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 71732023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).