4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid

C30H29Cl2NO5S — CID 146860133

IUPAC4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESCCC#CCC(Cc1ccc(C(=O)CCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C30H29Cl2NO5S/c1-2-3-4-6-24(19-21-8-10-23(11-9-21)29(34)7-5-18-39(36,37)38)30(35)33-26-15-12-22(13-16-26)27-17-14-25(31)20-28(27)32/h8-17,20,24H,2,5-7,18-19H2,1H3,(H,33,35)(H,36,37,38)
InChIKeySKKAKRRFCQBBNC-UHFFFAOYSA-N
MW586.54 g/mol
LogP7.11
Rot. Bonds11

About 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 146860133) has the molecular formula C30H29Cl2NO5S and a molecular weight of 586.54 g/mol. Its IUPAC name is 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid
PubChem CID146860133
Molecular FormulaC30H29Cl2NO5S
Molecular Weight586.54 g/mol
Exact Mass585.11
IUPAC Name4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid
SMILESCCC#CCC(Cc1ccc(C(=O)CCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C30H29Cl2NO5S/c1-2-3-4-6-24(19-21-8-10-23(11-9-21)29(34)7-5-18-39(36,37)38)30(35)33-26-15-12-22(13-16-26)27-17-14-25(31)20-28(27)32/h8-17,20,24H,2,5-7,18-19H2,1H3,(H,33,35)(H,36,37,38)
InChIKeySKKAKRRFCQBBNC-UHFFFAOYSA-N
XLogP7.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]-5-methylhex-4-enyl]benzoyl]amino]ethanesulfonic acid
CID 88866954
4-[4-[2-[4-(4-chloro-2-methylphenyl)phenyl]-3-[4-(4-chloro-2-methylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 149307877
4-[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 158054835
2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-3-oxo-2-(4-phenylphenyl)propyl]benzoyl]amino]ethanesulfonic acid
CID 88866820
ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate
CID 158499485
4-[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 147504552
2-[[4-[2-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]carbamoyl]hept-4-ynyl]benzoyl]amino]ethanesulfonic acid
CID 90141581
4-[4-[2-[4-(2,4-dimethylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 157426877
4-[4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 152784636
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
2-[[4-[(2R)-3-[4-(4-chloro-2-methylphenyl)anilino]-2-[4-[4-[(Z)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 126481154
2-[[4-[3-[4-(2,4-dichlorophenyl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonate
CID 140592299

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid (CID 146860133) is 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid is CCC#CCC(Cc1ccc(C(=O)CCCS(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid?
The InChIKey is SKKAKRRFCQBBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2NO5S/c1-2-3-4-6-24(19-21-8-10-23(11-9-21)29(34)7-5-18-39(36,37)38)30(35)33-26-15-12-22(13-16-26)27-17-14-25(31)20-28(27)32/h8-17,20,24H,2,5-7,18-19H2,1H3,(H,33,35)(H,36,37,38).
What are the key properties of 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid?
4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 586.54 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[4-(2,4-dichlorophenyl)phenyl]carbamoyl]hept-4-ynyl]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 146860133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).