3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid

C24H26ClNO7 — CID 67685474

IUPAC3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C=Cc1ccc2c(c1)CC(NC[C@H](O)c1cccc(Cl)c1)CCC2
InChIInChI=1S/C22H24ClNO3.C2H2O4/c23-19-5-1-4-17(12-19)21(25)14-24-20-6-2-3-16-9-7-15(8-10-22(26)27)11-18(16)13-20;3-1(4)2(5)6/h1,4-5,7-12,20-21,24-25H,2-3,6,13-14H2,(H,26,27);(H,3,4)(H,5,6)/t20?,21-;/m0./s1
InChIKeyIVKDOQHZMPZAPJ-NPTNJNKCSA-N
MW475.93 g/mol
LogP3.16
Rot. Bonds6

About 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid

3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid (PubChem CID 67685474) has the molecular formula C24H26ClNO7 and a molecular weight of 475.93 g/mol. Its IUPAC name is 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid.

Molecular Properties

Compound Name3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid
PubChem CID67685474
Molecular FormulaC24H26ClNO7
Molecular Weight475.93 g/mol
Exact Mass475.14
IUPAC Name3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C=Cc1ccc2c(c1)CC(NC[C@H](O)c1cccc(Cl)c1)CCC2
InChIInChI=1S/C22H24ClNO3.C2H2O4/c23-19-5-1-4-17(12-19)21(25)14-24-20-6-2-3-16-9-7-15(8-10-22(26)27)11-18(16)13-20;3-1(4)2(5)6/h1,4-5,7-12,20-21,24-25H,2-3,6,13-14H2,(H,26,27);(H,3,4)(H,5,6)/t20?,21-;/m0./s1
InChIKeyIVKDOQHZMPZAPJ-NPTNJNKCSA-N
XLogP3.16
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
CID 67781787
3-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]pentan-2-one;oxalic acid
CID 18658913
diethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanedioate;oxalic acid
CID 18658901
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
1-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]butan-2-one;hydrochloride
CID 18658896
ethyl 2-[[(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrate;hydrochloride
CID 140564576
ethyl 2-[[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl]oxy]acetate
CID 67685575
(1R)-2-[[(2S)-7-amino-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-(3-chlorophenyl)ethanol
CID 57124190
(1R)-2-[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-(3-chlorophenyl)ethanol;dihydrochloride
CID 67685662
2-[3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
CID 24949260
2-[3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]phenoxy]acetic acid
CID 24949416
methyl 2-[[(7R)-7-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67746884

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid?
The IUPAC name of 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid (CID 67685474) is 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid.
What is the SMILES notation for 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid?
The canonical SMILES for 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid is O=C(O)C(=O)O.O=C(O)C=Cc1ccc2c(c1)CC(NC[C@H](O)c1cccc(Cl)c1)CCC2.
What is the InChIKey of 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid?
The InChIKey is IVKDOQHZMPZAPJ-NPTNJNKCSA-N. The full InChI is InChI=1S/C22H24ClNO3.C2H2O4/c23-19-5-1-4-17(12-19)21(25)14-24-20-6-2-3-16-9-7-15(8-10-22(26)27)11-18(16)13-20;3-1(4)2(5)6/h1,4-5,7-12,20-21,24-25H,2-3,6,13-14H2,(H,26,27);(H,3,4)(H,5,6)/t20?,21-;/m0./s1.
What are the key properties of 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid?
3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid has a molecular weight of 475.93 g/mol, XLogP of 3.16, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]prop-2-enoic acid;oxalic acid is sourced from PubChem (CID 67685474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).