ethane;4-phenylmethoxyphthalic acid

C17H18O5 — CID 90802135

IUPACethane;4-phenylmethoxyphthalic acid
SMILESCC.O=C(O)c1ccc(OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H12O5.C2H6/c16-14(17)12-7-6-11(8-13(12)15(18)19)20-9-10-4-2-1-3-5-10;1-2/h1-8H,9H2,(H,16,17)(H,18,19);1-2H3
InChIKeyPXRDCKXNOVGUHR-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.69
Rot. Bonds5

About ethane;4-phenylmethoxyphthalic acid

ethane;4-phenylmethoxyphthalic acid (PubChem CID 90802135) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethane;4-phenylmethoxyphthalic acid.

Molecular Properties

Compound Nameethane;4-phenylmethoxyphthalic acid
PubChem CID90802135
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Nameethane;4-phenylmethoxyphthalic acid
SMILESCC.O=C(O)c1ccc(OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C15H12O5.C2H6/c16-14(17)12-7-6-11(8-13(12)15(18)19)20-9-10-4-2-1-3-5-10;1-2/h1-8H,9H2,(H,16,17)(H,18,19);1-2H3
InChIKeyPXRDCKXNOVGUHR-UHFFFAOYSA-N
XLogP3.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
2-acetyloxy-5-phenylmethoxybenzoic acid
CID 71396804
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936
2-acetyl-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 91863786
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
4-phenylmethoxy-2-(1-trimethylsilylethyl)benzoic acid
CID 70159916

Frequently Asked Questions

What is the IUPAC name of ethane;4-phenylmethoxyphthalic acid?
The IUPAC name of ethane;4-phenylmethoxyphthalic acid (CID 90802135) is ethane;4-phenylmethoxyphthalic acid.
What is the SMILES notation for ethane;4-phenylmethoxyphthalic acid?
The canonical SMILES for ethane;4-phenylmethoxyphthalic acid is CC.O=C(O)c1ccc(OCc2ccccc2)cc1C(=O)O.
What is the InChIKey of ethane;4-phenylmethoxyphthalic acid?
The InChIKey is PXRDCKXNOVGUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5.C2H6/c16-14(17)12-7-6-11(8-13(12)15(18)19)20-9-10-4-2-1-3-5-10;1-2/h1-8H,9H2,(H,16,17)(H,18,19);1-2H3.
What are the key properties of ethane;4-phenylmethoxyphthalic acid?
ethane;4-phenylmethoxyphthalic acid has a molecular weight of 302.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-phenylmethoxyphthalic acid is sourced from PubChem (CID 90802135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).