(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid

C19H14ClN3O4 — CID 18796748

IUPAC(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1
InChIInChI=1S/C19H14ClN3O4/c20-12-2-3-14-13(8-12)19(23-17(22-14)5-6-18(24)25)21-9-11-1-4-15-16(7-11)27-10-26-15/h1-8H,9-10H2,(H,24,25)(H,21,22,23)/b6-5+
InChIKeyOQDAUBRXCXFCGB-AATRIKPKSA-N
MW383.79 g/mol
LogP3.72
Rot. Bonds5

About (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid

(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid (PubChem CID 18796748) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid
PubChem CID18796748
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Name(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1
InChIInChI=1S/C19H14ClN3O4/c20-12-2-3-14-13(8-12)19(23-17(22-14)5-6-18(24)25)21-9-11-1-4-15-16(7-11)27-10-26-15/h1-8H,9-10H2,(H,24,25)(H,21,22,23)/b6-5+
InChIKeyOQDAUBRXCXFCGB-AATRIKPKSA-N
XLogP3.72
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoic acid
CID 21183941
ethyl 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]amino]hexanoate
CID 21184034
4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxybutan-1-ol
CID 18980300
CID 158745583
CID 158745583
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
6-(1,3-benzodioxol-5-ylmethylamino)-10-chlorothiochromeno[2,3-c]quinolin-12-one
CID 90647130
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3347038
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
CID 23931420
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid
CID 22360863
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
CID 21183904

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid (CID 18796748) is (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nc(NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1.
What is the InChIKey of (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid?
The InChIKey is OQDAUBRXCXFCGB-AATRIKPKSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c20-12-2-3-14-13(8-12)19(23-17(22-14)5-6-18(24)25)21-9-11-1-4-15-16(7-11)27-10-26-15/h1-8H,9-10H2,(H,24,25)(H,21,22,23)/b6-5+.
What are the key properties of (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid?
(E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid has a molecular weight of 383.79 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 18796748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).