(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid

C21H26ClFO3 — CID 22490892

IUPAC(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid
SMILESCCOc1c(/C(C)=C(/F)C(=O)O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C21H26ClFO3/c1-7-26-19-14(12(4)18(23)20(24)25)10-15-13(11(2)3)8-9-21(5,6)16(15)17(19)22/h8,10-11H,7,9H2,1-6H3,(H,24,25)/b18-12+
InChIKeyXIEBPXVQQMLWPF-LDADJPATSA-N
MW380.89 g/mol
LogP6.24
Rot. Bonds5

About (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid

(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid (PubChem CID 22490892) has the molecular formula C21H26ClFO3 and a molecular weight of 380.89 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid
PubChem CID22490892
Molecular FormulaC21H26ClFO3
Molecular Weight380.89 g/mol
Exact Mass380.16
IUPAC Name(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid
SMILESCCOc1c(/C(C)=C(/F)C(=O)O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C21H26ClFO3/c1-7-26-19-14(12(4)18(23)20(24)25)10-15-13(11(2)3)8-9-21(5,6)16(15)17(19)22/h8,10-11H,7,9H2,1-6H3,(H,24,25)/b18-12+
InChIKeyXIEBPXVQQMLWPF-LDADJPATSA-N
XLogP6.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.89
LogP ≤ 56.24
H-Bond Donors ≤ 51
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 (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid?
The IUPAC name of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid (CID 22490892) is (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid?
The canonical SMILES for (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid is CCOc1c(/C(C)=C(/F)C(=O)O)cc2c(c1Cl)C(C)(C)CC=C2C(C)C.
What is the InChIKey of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid?
The InChIKey is XIEBPXVQQMLWPF-LDADJPATSA-N. The full InChI is InChI=1S/C21H26ClFO3/c1-7-26-19-14(12(4)18(23)20(24)25)10-15-13(11(2)3)8-9-21(5,6)16(15)17(19)22/h8,10-11H,7,9H2,1-6H3,(H,24,25)/b18-12+.
What are the key properties of (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid?
(E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid has a molecular weight of 380.89 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoic acid is sourced from PubChem (CID 22490892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).