ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate

C22H22N2O6 — CID 141450461

IUPACethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)c(OC)c1
InChIInChI=1S/C22H22N2O6/c1-5-29-21(25)9-7-14-6-8-17(18(10-14)26-2)30-22-15-11-19(27-3)20(28-4)12-16(15)23-13-24-22/h6-13H,5H2,1-4H3
InChIKeyRIAWKYHQKXJSMU-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.02
Rot. Bonds8

About ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate

ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 141450461) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate
PubChem CID141450461
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Nameethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)c(OC)c1
InChIInChI=1S/C22H22N2O6/c1-5-29-21(25)9-7-14-6-8-17(18(10-14)26-2)30-22-15-11-19(27-3)20(28-4)12-16(15)23-13-24-22/h6-13H,5H2,1-4H3
InChIKeyRIAWKYHQKXJSMU-UHFFFAOYSA-N
XLogP4.02
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[(5-amino-2-pyridinyl)oxy]-3-methoxyphenyl]prop-2-enoate
CID 140599199
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
CID 54582388
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
CID 11450118
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate (CID 141450461) is ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)c(OC)c1.
What is the InChIKey of ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is RIAWKYHQKXJSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-5-29-21(25)9-7-14-6-8-17(18(10-14)26-2)30-22-15-11-19(27-3)20(28-4)12-16(15)23-13-24-22/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate?
ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 410.43 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 141450461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).