4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid

C14H14O3 — CID 152749301

IUPAC4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(c2ccccc2)C=CC(C(=O)O)=CC1
InChIInChI=1S/C14H14O3/c1-17-14(12-5-3-2-4-6-12)9-7-11(8-10-14)13(15)16/h2-9H,10H2,1H3,(H,15,16)
InChIKeyNYZSNDIKIFNCRM-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.50
Rot. Bonds3

About 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid

4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 152749301) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID152749301
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(c2ccccc2)C=CC(C(=O)O)=CC1
InChIInChI=1S/C14H14O3/c1-17-14(12-5-3-2-4-6-12)9-7-11(8-10-14)13(15)16/h2-9H,10H2,1H3,(H,15,16)
InChIKeyNYZSNDIKIFNCRM-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromooxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 150621406
1-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)-2-phenylethanone
CID 152779609
4-phenyldiazenylcyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 141085940
2,4-dimethoxy-4-phenylcyclohexa-1,5-dien-1-ol
CID 175298716
4-(phenoxycarbonylamino)cyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 141231379
2-(1-methoxycyclohexa-2,4-dien-1-yl)benzoic acid
CID 151314460
1-(4-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylethanone
CID 154137421
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
CID 134362905
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 152749460

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid (CID 152749301) is 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid is COC1(c2ccccc2)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is NYZSNDIKIFNCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-17-14(12-5-3-2-4-6-12)9-7-11(8-10-14)13(15)16/h2-9H,10H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid?
4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 152749301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).