(2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid

C17H13ClO3 — CID 70286555

IUPAC(2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
SMILESO=C(O)/C=C1/c2ccccc2COc2cc(CCl)ccc21
InChIInChI=1S/C17H13ClO3/c18-9-11-5-6-14-15(8-17(19)20)13-4-2-1-3-12(13)10-21-16(14)7-11/h1-8H,9-10H2,(H,19,20)/b15-8-
InChIKeyJKERKWNTOKTQGW-NVNXTCNLSA-N
MW300.74 g/mol
LogP3.83
Rot. Bonds2

About (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid

(2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid (PubChem CID 70286555) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
PubChem CID70286555
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name(2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
SMILESO=C(O)/C=C1/c2ccccc2COc2cc(CCl)ccc21
InChIInChI=1S/C17H13ClO3/c18-9-11-5-6-14-15(8-17(19)20)13-4-2-1-3-12(13)10-21-16(14)7-11/h1-8H,9-10H2,(H,19,20)/b15-8-
InChIKeyJKERKWNTOKTQGW-NVNXTCNLSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid (CID 70286555) is (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid is O=C(O)/C=C1/c2ccccc2COc2cc(CCl)ccc21.
What is the InChIKey of (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?
The InChIKey is JKERKWNTOKTQGW-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H13ClO3/c18-9-11-5-6-14-15(8-17(19)20)13-4-2-1-3-12(13)10-21-16(14)7-11/h1-8H,9-10H2,(H,19,20)/b15-8-.
What are the key properties of (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?
(2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid has a molecular weight of 300.74 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(chloromethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid is sourced from PubChem (CID 70286555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).