ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate

C27H34O2 — CID 70183813

IUPACethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C27H34O2/c1-7-29-25(28)14-11-20-9-8-10-21(17-20)19(2)22-12-13-23-24(18-22)27(5,6)16-15-26(23,3)4/h8-14,17-19H,7,15-16H2,1-6H3
InChIKeyVQTCWCJKWKFLBV-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.76
Rot. Bonds5

About ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate

ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate (PubChem CID 70183813) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
PubChem CID70183813
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Nameethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C27H34O2/c1-7-29-25(28)14-11-20-9-8-10-21(17-20)19(2)22-12-13-23-24(18-22)27(5,6)16-15-26(23,3)4/h8-14,17-19H,7,15-16H2,1-6H3
InChIKeyVQTCWCJKWKFLBV-UHFFFAOYSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
CID 70183802
ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoate
CID 70183425
ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoate
CID 70183438
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
CID 21185883
ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate
CID 54110737
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
methyl 3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 123594241
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
CID 169480983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate (CID 70183813) is ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(C(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
The InChIKey is VQTCWCJKWKFLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-7-29-25(28)14-11-20-9-8-10-21(17-20)19(2)22-12-13-23-24(18-22)27(5,6)16-15-26(23,3)4/h8-14,17-19H,7,15-16H2,1-6H3.
What are the key properties of ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate has a molecular weight of 390.57 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 70183813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).