4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride

C24H22ClNO3 — CID 88731277

IUPAC4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride
SMILESCc1cc(C(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)Cl)cc3)cc2)ccc1O
InChIInChI=1S/C24H22ClNO3/c1-15-14-19(10-13-21(15)27)24(2,3)18-8-4-17(5-9-18)23(29)26-20-11-6-16(7-12-20)22(25)28/h4-14,27H,1-3H3,(H,26,29)
InChIKeyWXEOPIPXWYDNME-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.66
Rot. Bonds5

About 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride

4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride (PubChem CID 88731277) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride.

Molecular Properties

Compound Name4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride
PubChem CID88731277
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride
SMILESCc1cc(C(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)Cl)cc3)cc2)ccc1O
InChIInChI=1S/C24H22ClNO3/c1-15-14-19(10-13-21(15)27)24(2,3)18-8-4-17(5-9-18)23(29)26-20-11-6-16(7-12-20)22(25)28/h4-14,27H,1-3H3,(H,26,29)
InChIKeyWXEOPIPXWYDNME-UHFFFAOYSA-N
XLogP5.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,4-dicarbonyl chloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 86756476
N-(3-chloro-4-methylphenyl)-4-hydroxy-3-methylbenzamide
CID 103951695
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-methylphenol
CID 14389009
4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 130296994
carbanide;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;yttrium
CID 169320278
N-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 59263648
4-[[4-(dimethylamino)phenyl]carbamoyl]benzoyl chloride
CID 122527773
N-[4-(2-cyanopropan-2-yl)phenyl]-3-hydroxy-4-methylbenzamide
CID 122136192
N-(4-tert-butylphenyl)-3,5-dihydroxybenzamide
CID 103891366
4-[2-[3-tert-butyl-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methylphenol
CID 144899041
4-hydroxy-N-(4-hydroxy-3-methylphenyl)-2-methylbenzamide
CID 103867304
N-(4-butylphenyl)-4-hydroxy-3-methylbenzamide
CID 107676610

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride?
The IUPAC name of 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride (CID 88731277) is 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride.
What is the SMILES notation for 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride?
The canonical SMILES for 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride is Cc1cc(C(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)Cl)cc3)cc2)ccc1O.
What is the InChIKey of 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride?
The InChIKey is WXEOPIPXWYDNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-15-14-19(10-13-21(15)27)24(2,3)18-8-4-17(5-9-18)23(29)26-20-11-6-16(7-12-20)22(25)28/h4-14,27H,1-3H3,(H,26,29).
What are the key properties of 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride?
4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride has a molecular weight of 407.90 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]benzoyl]amino]benzoyl chloride is sourced from PubChem (CID 88731277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).