(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

C25H25F2N3O5 — CID 136869754

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)CC2CCCO2)ccc1OC(F)F
InChIInChI=1S/C25H25F2N3O5/c1-33-21-13-16(8-10-20(21)35-25(26)27)9-11-23(31)30(14-17-5-4-12-34-17)15-22-28-19-7-3-2-6-18(19)24(32)29-22/h2-3,6-11,13,17,25H,4-5,12,14-15H2,1H3,(H,28,29,32)/b11-9+
InChIKeyBKXVNEWUDLURRX-PKNBQFBNSA-N
MW485.49 g/mol
LogP3.75
Rot. Bonds9

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (PubChem CID 136869754) has the molecular formula C25H25F2N3O5 and a molecular weight of 485.49 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
PubChem CID136869754
Molecular FormulaC25H25F2N3O5
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)CC2CCCO2)ccc1OC(F)F
InChIInChI=1S/C25H25F2N3O5/c1-33-21-13-16(8-10-20(21)35-25(26)27)9-11-23(31)30(14-17-5-4-12-34-17)15-22-28-19-7-3-2-6-18(19)24(32)29-22/h2-3,6-11,13,17,25H,4-5,12,14-15H2,1H3,(H,28,29,32)/b11-9+
InChIKeyBKXVNEWUDLURRX-PKNBQFBNSA-N
XLogP3.75
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 136869752
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,2-diphenylacetamide
CID 136772433
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821090
2-(3,4-dimethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135722333
5-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 135616548
3-fluoro-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722369
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135888215
(2S)-2-(4-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135891643
N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenoxyacetamide
CID 135830344
3-methyl-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135715107
2-(6-methoxy-1-benzofuran-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136772350
(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide
CID 135958561

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (CID 136869754) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is COc1cc(/C=C/C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)CC2CCCO2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The InChIKey is BKXVNEWUDLURRX-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H25F2N3O5/c1-33-21-13-16(8-10-20(21)35-25(26)27)9-11-23(31)30(14-17-5-4-12-34-17)15-22-28-19-7-3-2-6-18(19)24(32)29-22/h2-3,6-11,13,17,25H,4-5,12,14-15H2,1H3,(H,28,29,32)/b11-9+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide has a molecular weight of 485.49 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 136869754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).