2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride

C33H36ClNO3 — CID 138677309

IUPAC2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
SMILESCc1ccc([C@@H]2C[C@H](CCCNC(C)c3cccc4ccccc34)Oc3ccccc32)c(C)c1C(=O)O.Cl
InChIInChI=1S/C33H35NO3.ClH/c1-21-17-18-26(22(2)32(21)33(35)36)30-20-25(37-31-16-7-6-14-29(30)31)12-9-19-34-23(3)27-15-8-11-24-10-4-5-13-28(24)27;/h4-8,10-11,13-18,23,25,30,34H,9,12,19-20H2,1-3H3,(H,35,36);1H/t23?,25-,30-;/m0./s1
InChIKeyIFNPOWHFMMLYTP-FYOVNVKHSA-N
MW530.11 g/mol
LogP7.99
Rot. Bonds8

About 2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride

2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (PubChem CID 138677309) has the molecular formula C33H36ClNO3 and a molecular weight of 530.11 g/mol. Its IUPAC name is 2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
PubChem CID138677309
Molecular FormulaC33H36ClNO3
Molecular Weight530.11 g/mol
Exact Mass529.24
IUPAC Name2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
SMILESCc1ccc([C@@H]2C[C@H](CCCNC(C)c3cccc4ccccc34)Oc3ccccc32)c(C)c1C(=O)O.Cl
InChIInChI=1S/C33H35NO3.ClH/c1-21-17-18-26(22(2)32(21)33(35)36)30-20-25(37-31-16-7-6-14-29(30)31)12-9-19-34-23(3)27-15-8-11-24-10-4-5-13-28(24)27;/h4-8,10-11,13-18,23,25,30,34H,9,12,19-20H2,1-3H3,(H,35,36);1H/t23?,25-,30-;/m0./s1
InChIKeyIFNPOWHFMMLYTP-FYOVNVKHSA-N
XLogP7.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123506825
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
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-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
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
4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 138677425
4-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123632078
methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate
CID 71730605
3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123408753
3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123375843

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
The IUPAC name of 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) is 2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for 2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is Cc1ccc([C@@H]2C[C@H](CCCNC(C)c3cccc4ccccc34)Oc3ccccc32)c(C)c1C(=O)O.Cl.
What is the InChIKey of 2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
The InChIKey is IFNPOWHFMMLYTP-FYOVNVKHSA-N. The full InChI is InChI=1S/C33H35NO3.ClH/c1-21-17-18-26(22(2)32(21)33(35)36)30-20-25(37-31-16-7-6-14-29(30)31)12-9-19-34-23(3)27-15-8-11-24-10-4-5-13-28(24)27;/h4-8,10-11,13-18,23,25,30,34H,9,12,19-20H2,1-3H3,(H,35,36);1H/t23?,25-,30-;/m0./s1.
What are the key properties of 2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?
2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride has a molecular weight of 530.11 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[(2S,4S)-2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 138677309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).