ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate

C27H28O2 — CID 145372709

IUPACethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(C2=Cc3ccccc3C3CC23)=C(\C)CC)cc1
InChIInChI=1S/C27H28O2/c1-4-18(3)27(20-13-10-19(11-14-20)12-15-26(28)29-5-2)25-16-21-8-6-7-9-22(21)23-17-24(23)25/h6-16,23-24H,4-5,17H2,1-3H3/b15-12+,27-18-
InChIKeyRHHFFBUNPIRVIV-SAMYGSEPSA-N
MW384.52 g/mol
LogP6.65
Rot. Bonds6

About ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate (PubChem CID 145372709) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate
PubChem CID145372709
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Nameethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(/C(C2=Cc3ccccc3C3CC23)=C(\C)CC)cc1
InChIInChI=1S/C27H28O2/c1-4-18(3)27(20-13-10-19(11-14-20)12-15-26(28)29-5-2)25-16-21-8-6-7-9-22(21)23-17-24(23)25/h6-16,23-24H,4-5,17H2,1-3H3/b15-12+,27-18-
InChIKeyRHHFFBUNPIRVIV-SAMYGSEPSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
ethyl 3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoate
CID 169480970
ethyl (E)-3-[4-(N'-cyclohexylcarbamimidoyl)phenyl]prop-2-enoate
CID 102045523
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate
CID 174740331
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate (CID 145372709) is ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(C2=Cc3ccccc3C3CC23)=C(\C)CC)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate?
The InChIKey is RHHFFBUNPIRVIV-SAMYGSEPSA-N. The full InChI is InChI=1S/C27H28O2/c1-4-18(3)27(20-13-10-19(11-14-20)12-15-26(28)29-5-2)25-16-21-8-6-7-9-22(21)23-17-24(23)25/h6-16,23-24H,4-5,17H2,1-3H3/b15-12+,27-18-.
What are the key properties of ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate has a molecular weight of 384.52 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(Z)-1-(1a,7b-dihydro-1H-cyclopropa[a]naphthalen-2-yl)-2-methylbut-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 145372709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).