4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid

C21H24O5 — CID 19080432

IUPAC4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
SMILESCCCc1cc(C(=O)O)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H24O5/c1-3-8-15-12-17(20(22)23)13-16(9-4-2)18(15)26-19(21(24)25)14-10-6-5-7-11-14/h5-7,10-13,19H,3-4,8-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyCXYRXMDKIWGJFY-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.49
Rot. Bonds9

About 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid

4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid (PubChem CID 19080432) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid.

Molecular Properties

Compound Name4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
PubChem CID19080432
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
SMILESCCCc1cc(C(=O)O)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H24O5/c1-3-8-15-12-17(20(22)23)13-16(9-4-2)18(15)26-19(21(24)25)14-10-6-5-7-11-14/h5-7,10-13,19H,3-4,8-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyCXYRXMDKIWGJFY-UHFFFAOYSA-N
XLogP4.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid?
The IUPAC name of 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid (CID 19080432) is 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid.
What is the SMILES notation for 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid?
The canonical SMILES for 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid is CCCc1cc(C(=O)O)cc(CCC)c1OC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid?
The InChIKey is CXYRXMDKIWGJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-3-8-15-12-17(20(22)23)13-16(9-4-2)18(15)26-19(21(24)25)14-10-6-5-7-11-14/h5-7,10-13,19H,3-4,8-9H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid?
4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid has a molecular weight of 356.42 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid is sourced from PubChem (CID 19080432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).