propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate

C23H25F2NO5 — CID 24516732

IUPACpropan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C23H25F2NO5/c1-15(2)30-22(28)14-20(17-7-11-18(29-3)12-8-17)26-21(27)13-6-16-4-9-19(10-5-16)31-23(24)25/h4-13,15,20,23H,14H2,1-3H3,(H,26,27)/b13-6+
InChIKeyGHTLFYZIVGCZMJ-AWNIVKPZSA-N
MW433.45 g/mol
LogP4.51
Rot. Bonds10

About propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate

propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 24516732) has the molecular formula C23H25F2NO5 and a molecular weight of 433.45 g/mol. Its IUPAC name is propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID24516732
Molecular FormulaC23H25F2NO5
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Namepropan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C23H25F2NO5/c1-15(2)30-22(28)14-20(17-7-11-18(29-3)12-8-17)26-21(27)13-6-16-4-9-19(10-5-16)31-23(24)25/h4-13,15,20,23H,14H2,1-3H3,(H,26,27)/b13-6+
InChIKeyGHTLFYZIVGCZMJ-AWNIVKPZSA-N
XLogP4.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 24516727
propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516801
methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440355
3-[4-(difluoromethoxy)phenyl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 73422099
(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 28579102
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42920394
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382
propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516782
(E)-3-(3,5-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)propyl]prop-2-enamide
CID 18090461
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 26710370
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015817
4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002714

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 24516732) is propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is GHTLFYZIVGCZMJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H25F2NO5/c1-15(2)30-22(28)14-20(17-7-11-18(29-3)12-8-17)26-21(27)13-6-16-4-9-19(10-5-16)31-23(24)25/h4-13,15,20,23H,14H2,1-3H3,(H,26,27)/b13-6+.
What are the key properties of propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?
propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 433.45 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 24516732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).