methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate

C20H18F2N2O5 — CID 133435317

IUPACmethyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC2CCOC2c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18F2N2O5/c1-28-19(25)7-3-12-2-6-16(18(10-12)24(26)27)23-17-8-9-29-20(17)13-4-5-14(21)15(22)11-13/h2-7,10-11,17,20,23H,8-9H2,1H3/b7-3+
InChIKeyLNTGRYHBKPQWEV-XVNBXDOJSA-N
MW404.37 g/mol
LogP4.00
Rot. Bonds6

About methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate (PubChem CID 133435317) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate
PubChem CID133435317
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Namemethyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NC2CCOC2c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18F2N2O5/c1-28-19(25)7-3-12-2-6-16(18(10-12)24(26)27)23-17-8-9-29-20(17)13-4-5-14(21)15(22)11-13/h2-7,10-11,17,20,23H,8-9H2,1H3/b7-3+
InChIKeyLNTGRYHBKPQWEV-XVNBXDOJSA-N
XLogP4.00
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133435316
2-(3,4-difluorophenyl)-N-(2-nitrophenyl)oxolan-3-amine
CID 133435198
2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine
CID 133435348
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95690016
3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine
CID 124626280
methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate
CID 133347863
methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
CID 163463854
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
ethyl 2-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitropyridine-4-carboxylate
CID 133435286
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate (CID 133435317) is methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NC2CCOC2c2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate?
The InChIKey is LNTGRYHBKPQWEV-XVNBXDOJSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-28-19(25)7-3-12-2-6-16(18(10-12)24(26)27)23-17-8-9-29-20(17)13-4-5-14(21)15(22)11-13/h2-7,10-11,17,20,23H,8-9H2,1H3/b7-3+.
What are the key properties of methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate has a molecular weight of 404.37 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 133435317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).