2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline

C18H13ClN2O3 — CID 139921647

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline
SMILESCOc1ccc2c(Cl)nc(/C=C/c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C18H13ClN2O3/c1-22-12-4-5-13-14(9-12)20-17(21-18(13)19)7-3-11-2-6-15-16(8-11)24-10-23-15/h2-9H,10H2,1H3/b7-3+
InChIKeyFMPJEKUOFSQRHC-XVNBXDOJSA-N
MW340.77 g/mol
LogP4.19
Rot. Bonds3

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline (PubChem CID 139921647) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline
PubChem CID139921647
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline
SMILESCOc1ccc2c(Cl)nc(/C=C/c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C18H13ClN2O3/c1-22-12-4-5-13-14(9-12)20-17(21-18(13)19)7-3-11-2-6-15-16(8-11)24-10-23-15/h2-9H,10H2,1H3/b7-3+
InChIKeyFMPJEKUOFSQRHC-XVNBXDOJSA-N
XLogP4.19
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-6-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-[1,3]dioxolo[4,5-g]quinazoline
CID 139921662
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-20-[(E)-2-(4-methoxyphenyl)ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 156516466
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
4-chloro-2-cyclobutyl-7-methoxyquinazoline
CID 90237162
4-chloro-6,7-dimethoxy-2-[(E)-2-phenylethenyl]quinazoline
CID 139921672
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
4-chloro-7-methoxy-2-propan-2-ylquinazoline
CID 106584178
3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4785911
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 6212271
4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine
CID 21100415
1,2-dichloro-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 122615244
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-5,7-dichloroquinolin-8-ol
CID 3459413

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline (CID 139921647) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline is COc1ccc2c(Cl)nc(/C=C/c3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline?
The InChIKey is FMPJEKUOFSQRHC-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c1-22-12-4-5-13-14(9-12)20-17(21-18(13)19)7-3-11-2-6-15-16(8-11)24-10-23-15/h2-9H,10H2,1H3/b7-3+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline has a molecular weight of 340.77 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-chloro-7-methoxyquinazoline is sourced from PubChem (CID 139921647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).