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

C28H36O2 — CID 70183802

IUPACethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C(C)c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C28H36O2/c1-8-30-26(29)13-12-21-10-9-11-22(17-21)20(3)23-18-25-24(16-19(23)2)27(4,5)14-15-28(25,6)7/h9-13,16-18,20H,8,14-15H2,1-7H3
InChIKeyFSZWBVKUVXZHMA-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.07
Rot. Bonds5

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

ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate (PubChem CID 70183802) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
PubChem CID70183802
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Nameethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(C(C)c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C28H36O2/c1-8-30-26(29)13-12-21-10-9-11-22(17-21)20(3)23-18-25-24(16-19(23)2)27(4,5)14-15-28(25,6)7/h9-13,16-18,20H,8,14-15H2,1-7H3
InChIKeyFSZWBVKUVXZHMA-UHFFFAOYSA-N
XLogP7.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.07
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate (CID 70183802) is ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(C(C)c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
The InChIKey is FSZWBVKUVXZHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O2/c1-8-30-26(29)13-12-21-10-9-11-22(17-21)20(3)23-18-25-24(16-19(23)2)27(4,5)14-15-28(25,6)7/h9-13,16-18,20H,8,14-15H2,1-7H3.
What are the key properties of ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
ethyl 3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate has a molecular weight of 404.59 g/mol, XLogP of 7.07, 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-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 70183802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).