2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane

C17H18O5 — CID 21269133

IUPAC2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
SMILESC.O=C(O)Cc1ccc(OCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H14O5.CH4/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20;/h1-8H,9-10H2,(H,17,18)(H,19,20);1H4
InChIKeyOTTWGOWCSPXQNQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.23
Rot. Bonds6

About 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane

2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane (PubChem CID 21269133) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane.

Molecular Properties

Compound Name2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
PubChem CID21269133
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
SMILESC.O=C(O)Cc1ccc(OCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H14O5.CH4/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20;/h1-8H,9-10H2,(H,17,18)(H,19,20);1H4
InChIKeyOTTWGOWCSPXQNQ-UHFFFAOYSA-N
XLogP3.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
CID 154194947
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid
CID 67598632
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride
CID 58986826
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CID 159686025
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 62073745
2-[4-(phenylmethoxymethoxy)phenyl]acetic acid
CID 102939339
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200
2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
CID 83233799

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane?
The IUPAC name of 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane (CID 21269133) is 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane.
What is the SMILES notation for 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane?
The canonical SMILES for 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane is C.O=C(O)Cc1ccc(OCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane?
The InChIKey is OTTWGOWCSPXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5.CH4/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20;/h1-8H,9-10H2,(H,17,18)(H,19,20);1H4.
What are the key properties of 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane?
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane has a molecular weight of 302.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane is sourced from PubChem (CID 21269133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).