[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate

C25H20O5 — CID 3523563

IUPAC[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H20O5/c1-17-3-8-21(9-4-17)25(28)30-22-14-12-19(13-15-22)23(26)16-7-18-5-10-20(11-6-18)24(27)29-2/h3-16H,1-2H3
InChIKeyCHXBTWLEALHALR-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.90
Rot. Bonds6

About [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate

[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate (PubChem CID 3523563) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
PubChem CID3523563
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H20O5/c1-17-3-8-21(9-4-17)25(28)30-22-14-12-19(13-15-22)23(26)16-7-18-5-10-20(11-6-18)24(27)29-2/h3-16H,1-2H3
InChIKeyCHXBTWLEALHALR-UHFFFAOYSA-N
XLogP4.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125448
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 7285122
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate (CID 3523563) is [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate is COC(=O)c1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
The InChIKey is CHXBTWLEALHALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-17-3-8-21(9-4-17)25(28)30-22-14-12-19(13-15-22)23(26)16-7-18-5-10-20(11-6-18)24(27)29-2/h3-16H,1-2H3.
What are the key properties of [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate?
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate has a molecular weight of 400.43 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 3523563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).