(E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

C24H27NO3 — CID 24883275

IUPAC(E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
SMILESCc1cc2c(cc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27NO3/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)22(26)11-8-17-6-9-18(10-7-17)25(27)28/h6-11,14-15H,12-13H2,1-5H3/b11-8+
InChIKeyKTGCCEOUPLZJDG-DHZHZOJOSA-N
MW377.48 g/mol
LogP6.15
Rot. Bonds4

About (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one

(E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (PubChem CID 24883275) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
PubChem CID24883275
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
SMILESCc1cc2c(cc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27NO3/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)22(26)11-8-17-6-9-18(10-7-17)25(27)28/h6-11,14-15H,12-13H2,1-5H3/b11-8+
InChIKeyKTGCCEOUPLZJDG-DHZHZOJOSA-N
XLogP6.15
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one (CID 24883275) is (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is Cc1cc2c(cc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is KTGCCEOUPLZJDG-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H27NO3/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)22(26)11-8-17-6-9-18(10-7-17)25(27)28/h6-11,14-15H,12-13H2,1-5H3/b11-8+.
What are the key properties of (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one?
(E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 377.48 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 24883275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).