[4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate

C23H22O5 — CID 144848810

IUPAC[4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate
SMILESCOC(=O)C1=CC=C(c2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(C)C1
InChIInChI=1S/C23H22O5/c1-15-14-18(22(24)27-3)8-13-21(15)16-4-11-20(12-5-16)28-23(25)17-6-9-19(26-2)10-7-17/h4-13,15H,14H2,1-3H3
InChIKeyWFGNUDKYLGHYRN-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.44
Rot. Bonds5

About [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate

[4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate (PubChem CID 144848810) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate
PubChem CID144848810
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name[4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate
SMILESCOC(=O)C1=CC=C(c2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(C)C1
InChIInChI=1S/C23H22O5/c1-15-14-18(22(24)27-3)8-13-21(15)16-4-11-20(12-5-16)28-23(25)17-6-9-19(26-2)10-7-17/h4-13,15H,14H2,1-3H3
InChIKeyWFGNUDKYLGHYRN-UHFFFAOYSA-N
XLogP4.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
CID 122595867
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate?
The IUPAC name of [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate (CID 144848810) is [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate is COC(=O)C1=CC=C(c2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(C)C1.
What is the InChIKey of [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate?
The InChIKey is WFGNUDKYLGHYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5/c1-15-14-18(22(24)27-3)8-13-21(15)16-4-11-20(12-5-16)28-23(25)17-6-9-19(26-2)10-7-17/h4-13,15H,14H2,1-3H3.
What are the key properties of [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate?
[4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate has a molecular weight of 378.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxycarbonyl-6-methylcyclohexa-1,3-dien-1-yl)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 144848810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).