2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid

C18H16F3NO5 — CID 90451527

IUPAC2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid
SMILESCCCOc1ccc(NC(=O)c2ccccc2C(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/C18H16F3NO5/c1-2-9-26-11-7-8-14(15(10-11)27-18(19,20)21)22-16(23)12-5-3-4-6-13(12)17(24)25/h3-8,10H,2,9H2,1H3,(H,22,23)(H,24,25)
InChIKeyRQPXCXZATFJOFU-UHFFFAOYSA-N
MW383.32 g/mol
LogP4.32
Rot. Bonds7

About 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid

2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid (PubChem CID 90451527) has the molecular formula C18H16F3NO5 and a molecular weight of 383.32 g/mol. Its IUPAC name is 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid
PubChem CID90451527
Molecular FormulaC18H16F3NO5
Molecular Weight383.32 g/mol
Exact Mass383.10
IUPAC Name2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid
SMILESCCCOc1ccc(NC(=O)c2ccccc2C(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/C18H16F3NO5/c1-2-9-26-11-7-8-14(15(10-11)27-18(19,20)21)22-16(23)12-5-3-4-6-13(12)17(24)25/h3-8,10H,2,9H2,1H3,(H,22,23)(H,24,25)
InChIKeyRQPXCXZATFJOFU-UHFFFAOYSA-N
XLogP4.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555
2-methyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17395074
N-(2-butoxyphenyl)-2,4-diethoxybenzamide
CID 17087110
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
2,4-diethoxy-N-(2-ethoxyphenyl)benzamide
CID 17340647
4-[2-[(2-carboxybenzoyl)amino]phenoxy]phthalic acid
CID 18506111
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850
2-(3-propoxyanilino)benzoic acid
CID 154130973

Frequently Asked Questions

What is the IUPAC name of 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid (CID 90451527) is 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid is CCCOc1ccc(NC(=O)c2ccccc2C(=O)O)c(OC(F)(F)F)c1.
What is the InChIKey of 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid?
The InChIKey is RQPXCXZATFJOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5/c1-2-9-26-11-7-8-14(15(10-11)27-18(19,20)21)22-16(23)12-5-3-4-6-13(12)17(24)25/h3-8,10H,2,9H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid?
2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid has a molecular weight of 383.32 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-propoxy-2-(trifluoromethoxy)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 90451527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).