3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride

C24H23Cl2NO4 — CID 69054927

IUPAC3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)COc1cc(CCNC[C@H](O)c3cccc(Cl)c3)ccc1-2
InChIInChI=1S/C24H22ClNO4.ClH/c25-19-3-1-2-16(12-19)22(27)13-26-9-8-15-4-6-21-20-7-5-17(24(28)29)11-18(20)14-30-23(21)10-15;/h1-7,10-12,22,26-27H,8-9,13-14H2,(H,28,29);1H/t22-;/m0./s1
InChIKeyAIGFXPBMSGAYMD-FTBISJDPSA-N
MW460.36 g/mol
LogP4.89
Rot. Bonds7

About 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride

3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride (PubChem CID 69054927) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride
PubChem CID69054927
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Name3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)COc1cc(CCNC[C@H](O)c3cccc(Cl)c3)ccc1-2
InChIInChI=1S/C24H22ClNO4.ClH/c25-19-3-1-2-16(12-19)22(27)13-26-9-8-15-4-6-21-20-7-5-17(24(28)29)11-18(20)14-30-23(21)10-15;/h1-7,10-12,22,26-27H,8-9,13-14H2,(H,28,29);1H/t22-;/m0./s1
InChIKeyAIGFXPBMSGAYMD-FTBISJDPSA-N
XLogP4.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride with MolForge

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Related Compounds

4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 24823934
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid
CID 24822972
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
CID 24824227
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 69102599
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
CID 69055300
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
CID 69057588

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride?
The IUPAC name of 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride (CID 69054927) is 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)COc1cc(CCNC[C@H](O)c3cccc(Cl)c3)ccc1-2.
What is the InChIKey of 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride?
The InChIKey is AIGFXPBMSGAYMD-FTBISJDPSA-N. The full InChI is InChI=1S/C24H22ClNO4.ClH/c25-19-3-1-2-16(12-19)22(27)13-26-9-8-15-4-6-21-20-7-5-17(24(28)29)11-18(20)14-30-23(21)10-15;/h1-7,10-12,22,26-27H,8-9,13-14H2,(H,28,29);1H/t22-;/m0./s1.
What are the key properties of 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride?
3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride has a molecular weight of 460.36 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-6H-benzo[c]chromene-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 69054927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).