1-methyl-4-phenoxybenzene;phthalic acid

C21H18O5 — CID 70486584

IUPAC1-methyl-4-phenoxybenzene;phthalic acid
SMILESCc1ccc(Oc2ccccc2)cc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C13H12O.C8H6O4/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-10H,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyWZABRDJWELJQAQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.87
Rot. Bonds4

About 1-methyl-4-phenoxybenzene;phthalic acid

1-methyl-4-phenoxybenzene;phthalic acid (PubChem CID 70486584) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-methyl-4-phenoxybenzene;phthalic acid.

Molecular Properties

Compound Name1-methyl-4-phenoxybenzene;phthalic acid
PubChem CID70486584
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name1-methyl-4-phenoxybenzene;phthalic acid
SMILESCc1ccc(Oc2ccccc2)cc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C13H12O.C8H6O4/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-10H,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeyWZABRDJWELJQAQ-UHFFFAOYSA-N
XLogP4.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

phthalic acid;toluene
CID 174855044
[4-(4-methylphenoxy)phenyl]-(4-phenoxyphenyl)methanone
CID 139804572
chlorophosphonic acid;1-methyl-4-phenoxybenzene
CID 88791217
3-fluoro-2-(4-methylphenoxy)benzoic acid
CID 62650788
ethane;1-methyl-4-(4-methylphenyl)benzene;phenoxybenzene
CID 142829586
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
(4-methylphenyl)-(4-phenoxyphenyl)borinic acid
CID 140548117
2-hydroxy-1-[2-(4-methylphenoxy)phenyl]prop-2-en-1-one
CID 141161669
1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene
CID 58942110
2-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid
CID 24738388
(4-benzoylphenyl)-(4-methylphenyl)-(4-phenoxyphenyl)sulfanium
CID 171830981

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenoxybenzene;phthalic acid?
The IUPAC name of 1-methyl-4-phenoxybenzene;phthalic acid (CID 70486584) is 1-methyl-4-phenoxybenzene;phthalic acid.
What is the SMILES notation for 1-methyl-4-phenoxybenzene;phthalic acid?
The canonical SMILES for 1-methyl-4-phenoxybenzene;phthalic acid is Cc1ccc(Oc2ccccc2)cc1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 1-methyl-4-phenoxybenzene;phthalic acid?
The InChIKey is WZABRDJWELJQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.C8H6O4/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-10H,1H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of 1-methyl-4-phenoxybenzene;phthalic acid?
1-methyl-4-phenoxybenzene;phthalic acid has a molecular weight of 350.37 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenoxybenzene;phthalic acid is sourced from PubChem (CID 70486584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).