ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate

C22H27FN2O5 — CID 140525838

IUPACethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc(C#CCNC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C22H27FN2O5/c1-7-29-20(27)17(14-25(5)6)19(26)16-13-15(10-11-18(16)23)9-8-12-24-21(28)30-22(2,3)4/h10-11,13-14H,7,12H2,1-6H3,(H,24,28)/b17-14-
InChIKeyNMFQJOXSOKUXLO-VKAVYKQESA-N
MW418.47 g/mol
LogP2.89
Rot. Bonds6

About ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate

ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate (PubChem CID 140525838) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate
PubChem CID140525838
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Nameethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc(C#CCNC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C22H27FN2O5/c1-7-29-20(27)17(14-25(5)6)19(26)16-13-15(10-11-18(16)23)9-8-12-24-21(28)30-22(2,3)4/h10-11,13-14H,7,12H2,1-6H3,(H,24,28)/b17-14-
InChIKeyNMFQJOXSOKUXLO-VKAVYKQESA-N
XLogP2.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
CID 175729452
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
ethyl 1-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
CID 69440470
tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
CID 176956925
tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
CID 170474056
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate (CID 140525838) is ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1cc(C#CCNC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate?
The InChIKey is NMFQJOXSOKUXLO-VKAVYKQESA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-7-29-20(27)17(14-25(5)6)19(26)16-13-15(10-11-18(16)23)9-8-12-24-21(28)30-22(2,3)4/h10-11,13-14H,7,12H2,1-6H3,(H,24,28)/b17-14-.
What are the key properties of ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate?
ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate has a molecular weight of 418.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate is sourced from PubChem (CID 140525838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).