(3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one

C19H17Cl2NO2 — CID 642370

IUPAC(3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2ccc(N(CCCl)CCCl)cc2)c2ccccc21
InChIInChI=1S/C19H17Cl2NO2/c20-9-11-22(12-10-21)15-7-5-14(6-8-15)13-18-16-3-1-2-4-17(16)19(23)24-18/h1-8,13H,9-12H2/b18-13-
InChIKeyTVPLQTFIJDNNGG-AQTBWJFISA-N
MW362.26 g/mol
LogP4.64
Rot. Bonds6

About (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one

(3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one (PubChem CID 642370) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one
PubChem CID642370
Molecular FormulaC19H17Cl2NO2
Molecular Weight362.26 g/mol
Exact Mass361.06
IUPAC Name(3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one
SMILESO=C1O/C(=C\c2ccc(N(CCCl)CCCl)cc2)c2ccccc21
InChIInChI=1S/C19H17Cl2NO2/c20-9-11-22(12-10-21)15-7-5-14(6-8-15)13-18-16-3-1-2-4-17(16)19(23)24-18/h1-8,13H,9-12H2/b18-13-
InChIKeyTVPLQTFIJDNNGG-AQTBWJFISA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 145477099
CID 145477099
3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
CID 156772308
N,N-bis(2-chloroethyl)-4-[(E)-2-phenylethenyl]aniline
CID 6303998
3-[(4-propoxyphenyl)methylidene]-2-benzofuran-1-one
CID 154372983
3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
CID 71353553
(3Z)-3-[(3,5-difluorophenyl)methylidene]-2-benzofuran-1-one
CID 15892031
(3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one
CID 18444356
3-benzylidene-5-chloro-2-benzofuran-1-one
CID 156772309
2-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hydroxymethyl)indene-1,3-dione
CID 3028902
4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3507391
3-(bromomethylidene)-2-benzofuran-1-one
CID 74390240
2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
CID 78121297

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one (CID 642370) is (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one is O=C1O/C(=C\c2ccc(N(CCCl)CCCl)cc2)c2ccccc21.
What is the InChIKey of (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one?
The InChIKey is TVPLQTFIJDNNGG-AQTBWJFISA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c20-9-11-22(12-10-21)15-7-5-14(6-8-15)13-18-16-3-1-2-4-17(16)19(23)24-18/h1-8,13H,9-12H2/b18-13-.
What are the key properties of (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one?
(3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one has a molecular weight of 362.26 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 642370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).