4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid

C31H31NO3 — CID 123506825

IUPAC4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCC(NCCCC1CC(c2ccc(C(=O)O)cc2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C31H31NO3/c1-21(26-13-6-9-22-8-2-3-11-27(22)26)32-19-7-10-25-20-29(28-12-4-5-14-30(28)35-25)23-15-17-24(18-16-23)31(33)34/h2-6,8-9,11-18,21,25,29,32H,7,10,19-20H2,1H3,(H,33,34)
InChIKeyIMJUNOKQRYULPE-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.95
Rot. Bonds8

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

4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (PubChem CID 123506825) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
PubChem CID123506825
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
SMILESCC(NCCCC1CC(c2ccc(C(=O)O)cc2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C31H31NO3/c1-21(26-13-6-9-22-8-2-3-11-27(22)26)32-19-7-10-25-20-29(28-12-4-5-14-30(28)35-25)23-15-17-24(18-16-23)31(33)34/h2-6,8-9,11-18,21,25,29,32H,7,10,19-20H2,1H3,(H,33,34)
InChIKeyIMJUNOKQRYULPE-UHFFFAOYSA-N
XLogP6.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.95
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-[(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
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
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
3-[2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123408753
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341
3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 71730609
2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
CID 126683755
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
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
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 4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The IUPAC name of 4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid (CID 123506825) is 4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is CC(NCCCC1CC(c2ccc(C(=O)O)cc2)c2ccccc2O1)c1cccc2ccccc12.
What is the InChIKey of 4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
The InChIKey is IMJUNOKQRYULPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3/c1-21(26-13-6-9-22-8-2-3-11-27(22)26)32-19-7-10-25-20-29(28-12-4-5-14-30(28)35-25)23-15-17-24(18-16-23)31(33)34/h2-6,8-9,11-18,21,25,29,32H,7,10,19-20H2,1H3,(H,33,34).
What are the key properties of 4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid?
4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid has a molecular weight of 465.59 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-naphthalen-1-ylethylamino)propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid is sourced from PubChem (CID 123506825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).