2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid

C30H31NO6 — CID 20602486

IUPAC2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid
SMILESCC(=O)NC1CCCCC1Oc1ccc(Oc2ccc(CC(=O)Cc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C30H31NO6/c1-20(32)31-28-8-4-5-9-29(28)37-26-16-14-25(15-17-26)36-24-12-10-21(11-13-24)18-23(33)19-22-6-2-3-7-27(22)30(34)35/h2-3,6-7,10-17,28-29H,4-5,8-9,18-19H2,1H3,(H,31,32)(H,34,35)
InChIKeyKPZGCQRCKKCXHK-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.36
Rot. Bonds10

About 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid

2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid (PubChem CID 20602486) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid
PubChem CID20602486
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid
SMILESCC(=O)NC1CCCCC1Oc1ccc(Oc2ccc(CC(=O)Cc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C30H31NO6/c1-20(32)31-28-8-4-5-9-29(28)37-26-16-14-25(15-17-26)36-24-12-10-21(11-13-24)18-23(33)19-22-6-2-3-7-27(22)30(34)35/h2-3,6-7,10-17,28-29H,4-5,8-9,18-19H2,1H3,(H,31,32)(H,34,35)
InChIKeyKPZGCQRCKKCXHK-UHFFFAOYSA-N
XLogP5.36
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid (CID 20602486) is 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid is CC(=O)NC1CCCCC1Oc1ccc(Oc2ccc(CC(=O)Cc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid?
The InChIKey is KPZGCQRCKKCXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-20(32)31-28-8-4-5-9-29(28)37-26-16-14-25(15-17-26)36-24-12-10-21(11-13-24)18-23(33)19-22-6-2-3-7-27(22)30(34)35/h2-3,6-7,10-17,28-29H,4-5,8-9,18-19H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid?
2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid has a molecular weight of 501.58 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-(2-acetamidocyclohexyl)oxyphenoxy]phenyl]-2-oxopropyl]benzoic acid is sourced from PubChem (CID 20602486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).