2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride

C30H29ClFNO3 — CID 138677341

About 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride

2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (PubChem CID 138677341) has the molecular formula C30H29ClFNO3 and a molecular weight of 506.02 g/mol. Its IUPAC name is 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
• PubChem CID: 138677341
• Molecular Formula: C30H29ClFNO3
• Molecular Weight: 506.02 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
• SMILES: CC(NCC[C@H]1C[C@@H](c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C30H28FNO3.ClH/c1-19(23-11-6-8-20-7-2-3-9-24(20)23)32-16-15-22-18-26(25-10-4-5-12-29(25)35-22)21-13-14-28(31)27(17-21)30(33)34;/h2-14,17,19,22,26,32H,15-16,18H2,1H3,(H,33,34);1H/t19?,22-,26-;/m0./s1
• InChIKey: ZTSACLAIOBCETD-HHIJPCEESA-N
• XLogP: 7.12
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.02
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

The IUPAC name of 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (CID 138677341) is 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.

What is the SMILES notation for 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

The canonical SMILES for 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is CC(NCC[C@H]1C[C@@H](c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl.

What is the InChIKey of 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

The InChIKey is ZTSACLAIOBCETD-HHIJPCEESA-N. The full InChI is InChI=1S/C30H28FNO3.ClH/c1-19(23-11-6-8-20-7-2-3-9-24(20)23)32-16-15-22-18-26(25-10-4-5-12-29(25)35-22)21-13-14-28(31)27(17-21)30(33)34;/h2-14,17,19,22,26,32H,15-16,18H2,1H3,(H,33,34);1H/t19?,22-,26-;/m0./s1.

What are the key properties of 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride has a molecular weight of 506.02 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 138677341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).