[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

C21H22O5 — CID 153034737

IUPAC[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=C(c2ccc(OC(=O)C(=C)C)cc2OC)CC1
InChIInChI=1S/C21H22O5/c1-13(2)20(22)25-16-8-6-15(7-9-16)18-11-10-17(12-19(18)24-5)26-21(23)14(3)4/h6,8,10-12H,1,3,7,9H2,2,4-5H3
InChIKeyVEMWSPPJQFUWML-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.36
Rot. Bonds6

About [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate

[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 153034737) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
PubChem CID153034737
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC=C(c2ccc(OC(=O)C(=C)C)cc2OC)CC1
InChIInChI=1S/C21H22O5/c1-13(2)20(22)25-16-8-6-15(7-9-16)18-11-10-17(12-19(18)24-5)26-21(23)14(3)4/h6,8,10-12H,1,3,7,9H2,2,4-5H3
InChIKeyVEMWSPPJQFUWML-UHFFFAOYSA-N
XLogP4.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.36
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-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 170185899
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
(3-formyl-4-methoxyphenyl) 2-methylprop-2-enoate
CID 22153350
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 163298238
2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 146775535
2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118975565
[4-[2,3-difluoro-4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 137428591
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate
CID 155219871
[3-bromo-4-[4-[2-bromo-4-(2-methylprop-2-enoyloxy)phenoxy]butoxy]phenyl] 2-methylprop-2-enoate
CID 20548978
[4-(2-methylprop-2-enoyloxy)phenyl] 2-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)benzoate
CID 118907446

Frequently Asked Questions

What is the IUPAC name of [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 153034737) is [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC=C(c2ccc(OC(=O)C(=C)C)cc2OC)CC1.
What is the InChIKey of [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is VEMWSPPJQFUWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(2)20(22)25-16-8-6-15(7-9-16)18-11-10-17(12-19(18)24-5)26-21(23)14(3)4/h6,8,10-12H,1,3,7,9H2,2,4-5H3.
What are the key properties of [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?
[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 153034737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).