(2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

C18H18Cl2O3 — CID 11739662

IUPAC(2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1=CC(C)(C)COc2cc(Cl)c(Cl)cc21)=C\C(=O)O
InChIInChI=1S/C18H18Cl2O3/c1-11(6-17(21)22)4-5-12-9-18(2,3)10-23-16-8-15(20)14(19)7-13(12)16/h4-9H,10H2,1-3H3,(H,21,22)/b5-4+,11-6+
InChIKeyUDETXIDFZNYGNM-LJIKRCSCSA-N
MW353.25 g/mol
LogP5.38
Rot. Bonds3

About (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 11739662) has the molecular formula C18H18Cl2O3 and a molecular weight of 353.25 g/mol. Its IUPAC name is (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID11739662
Molecular FormulaC18H18Cl2O3
Molecular Weight353.25 g/mol
Exact Mass352.06
IUPAC Name(2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1=CC(C)(C)COc2cc(Cl)c(Cl)cc21)=C\C(=O)O
InChIInChI=1S/C18H18Cl2O3/c1-11(6-17(21)22)4-5-12-9-18(2,3)10-23-16-8-15(20)14(19)7-13(12)16/h4-9H,10H2,1-3H3,(H,21,22)/b5-4+,11-6+
InChIKeyUDETXIDFZNYGNM-LJIKRCSCSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.25
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (CID 11739662) is (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is CC(/C=C/C1=CC(C)(C)COc2cc(Cl)c(Cl)cc21)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is UDETXIDFZNYGNM-LJIKRCSCSA-N. The full InChI is InChI=1S/C18H18Cl2O3/c1-11(6-17(21)22)4-5-12-9-18(2,3)10-23-16-8-15(20)14(19)7-13(12)16/h4-9H,10H2,1-3H3,(H,21,22)/b5-4+,11-6+.
What are the key properties of (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 353.25 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(7,8-dichloro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 11739662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).