N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide

C28H29NO4 — CID 171344174

IUPACN-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CC2)ccc1-c1ccc(C(=O)c2cccc(CCC(O)CO)c2)cc1
InChIInChI=1S/C28H29NO4/c1-18-15-23(28(33)29-24-11-12-24)10-14-26(18)20-6-8-21(9-7-20)27(32)22-4-2-3-19(16-22)5-13-25(31)17-30/h2-4,6-10,14-16,24-25,30-31H,5,11-13,17H2,1H3,(H,29,33)
InChIKeyNJQHNRJYCJEDQF-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.07
Rot. Bonds9

About N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide

N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide (PubChem CID 171344174) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide
PubChem CID171344174
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC NameN-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CC2)ccc1-c1ccc(C(=O)c2cccc(CCC(O)CO)c2)cc1
InChIInChI=1S/C28H29NO4/c1-18-15-23(28(33)29-24-11-12-24)10-14-26(18)20-6-8-21(9-7-20)27(32)22-4-2-3-19(16-22)5-13-25(31)17-30/h2-4,6-10,14-16,24-25,30-31H,5,11-13,17H2,1H3,(H,29,33)
InChIKeyNJQHNRJYCJEDQF-UHFFFAOYSA-N
XLogP4.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide (CID 171344174) is N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide is Cc1cc(C(=O)NC2CC2)ccc1-c1ccc(C(=O)c2cccc(CCC(O)CO)c2)cc1.
What is the InChIKey of N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide?
The InChIKey is NJQHNRJYCJEDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-18-15-23(28(33)29-24-11-12-24)10-14-26(18)20-6-8-21(9-7-20)27(32)22-4-2-3-19(16-22)5-13-25(31)17-30/h2-4,6-10,14-16,24-25,30-31H,5,11-13,17H2,1H3,(H,29,33).
What are the key properties of N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide?
N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide has a molecular weight of 443.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-[3-(3,4-dihydroxybutyl)benzoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 171344174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).