ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate

C25H26O4 — CID 177408696

IUPACethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\C=C(c2ccc(OC)cc2)C=C(c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H26O4/c1-4-29-25(26)16-18-5-6-21(19-7-11-23(27-2)12-8-19)17-22(15-18)20-9-13-24(28-3)14-10-20/h7-17H,4-6H2,1-3H3/b18-16-
InChIKeySDOSUBBNLJFURW-VLGSPTGOSA-N
MW390.48 g/mol
LogP5.45
Rot. Bonds6

About ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate

ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate (PubChem CID 177408696) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate
PubChem CID177408696
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Nameethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\C=C(c2ccc(OC)cc2)C=C(c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H26O4/c1-4-29-25(26)16-18-5-6-21(19-7-11-23(27-2)12-8-19)17-22(15-18)20-9-13-24(28-3)14-10-20/h7-17H,4-6H2,1-3H3/b18-16-
InChIKeySDOSUBBNLJFURW-VLGSPTGOSA-N
XLogP5.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(4-methoxyphenyl)cyclopent-2-en-1-ylidene]acetate
CID 73188801
ethyl (2E)-2-[3,5-di(cyclohexen-1-yl)cyclohepta-2,4-dien-1-ylidene]acetate
CID 42639984
ethyl (2E)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopentylidene]acetate
CID 10802142
2-butyloctyl (2E)-2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate
CID 171833731
2-butyloctyl 2-[3-(4-methoxyphenyl)cyclohex-2-en-1-ylidene]acetate
CID 174349937
ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
ethyl (2E)-2-[2-(4-methoxyphenyl)cyclohexylidene]acetate
CID 66651995
ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 10873464
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (2E)-2-[3,5-bis(trimethylsilyl)cyclohepta-2,4-dien-1-ylidene]acetate
CID 11186348
1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
CID 69126314

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate (CID 177408696) is ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate is CCOC(=O)/C=C1\C=C(c2ccc(OC)cc2)C=C(c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate?
The InChIKey is SDOSUBBNLJFURW-VLGSPTGOSA-N. The full InChI is InChI=1S/C25H26O4/c1-4-29-25(26)16-18-5-6-21(19-7-11-23(27-2)12-8-19)17-22(15-18)20-9-13-24(28-3)14-10-20/h7-17H,4-6H2,1-3H3/b18-16-.
What are the key properties of ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate?
ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate has a molecular weight of 390.48 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3,5-bis(4-methoxyphenyl)cyclohepta-2,4-dien-1-ylidene]acetate is sourced from PubChem (CID 177408696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).