4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid

C18H21NO4 — CID 142932407

IUPAC4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1cc(C)c(OCCN)c(C)c1
InChIInChI=1S/C18H21NO4/c1-11-8-14(9-12(2)17(11)23-7-6-19)15-5-4-13(18(20)21)10-16(15)22-3/h4-5,8-10H,6-7,19H2,1-3H3,(H,20,21)
InChIKeyCVNNXWXDKHBADR-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.01
Rot. Bonds6

About 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid

4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid (PubChem CID 142932407) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid
PubChem CID142932407
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1cc(C)c(OCCN)c(C)c1
InChIInChI=1S/C18H21NO4/c1-11-8-14(9-12(2)17(11)23-7-6-19)15-5-4-13(18(20)21)10-16(15)22-3/h4-5,8-10H,6-7,19H2,1-3H3,(H,20,21)
InChIKeyCVNNXWXDKHBADR-UHFFFAOYSA-N
XLogP3.01
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid
CID 53228416
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
3-hydroxy-4-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226280
3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid
CID 23134397
4-(5-fluoro-2-methylphenyl)-3-methoxybenzoic acid
CID 53225605
3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122
4-(2,4-dimethoxyphenyl)-3-methylbenzoic acid
CID 53227204
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-(2,5-difluorophenyl)-3-methoxybenzoic acid
CID 53225988
4-[2-(2-fluorophenoxy)ethoxy]-3-methoxy-5-methylbenzoic acid
CID 145364125
3,4-dimethoxybenzoic acid;methanol
CID 144580050

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid (CID 142932407) is 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1-c1cc(C)c(OCCN)c(C)c1.
What is the InChIKey of 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid?
The InChIKey is CVNNXWXDKHBADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-8-14(9-12(2)17(11)23-7-6-19)15-5-4-13(18(20)21)10-16(15)22-3/h4-5,8-10H,6-7,19H2,1-3H3,(H,20,21).
What are the key properties of 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid?
4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethoxy)-3,5-dimethylphenyl]-3-methoxybenzoic acid is sourced from PubChem (CID 142932407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).