4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium

C21H27ClFN2O4+ — CID 123545757

IUPAC4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium
SMILESC=C(C=CC=[N+](C)O)C(=O)c1c(Cl)ccc(C(CC)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C21H26ClFN2O4/c1-7-16(24-20(27)29-21(3,4)5)14-10-11-15(22)17(18(14)23)19(26)13(2)9-8-12-25(6)28/h8-12,16H,2,7H2,1,3-6H3,(H-,24,27,28)/p+1
InChIKeyMBECXXCZWLYNAH-UHFFFAOYSA-O
MW425.91 g/mol
LogP4.85
Rot. Bonds7

About 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium

4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium (PubChem CID 123545757) has the molecular formula C21H27ClFN2O4+ and a molecular weight of 425.91 g/mol. Its IUPAC name is 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium.

Molecular Properties

Compound Name4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium
PubChem CID123545757
Molecular FormulaC21H27ClFN2O4+
Molecular Weight425.91 g/mol
Exact Mass425.16
IUPAC Name4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium
SMILESC=C(C=CC=[N+](C)O)C(=O)c1c(Cl)ccc(C(CC)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C21H26ClFN2O4/c1-7-16(24-20(27)29-21(3,4)5)14-10-11-15(22)17(18(14)23)19(26)13(2)9-8-12-25(6)28/h8-12,16H,2,7H2,1,3-6H3,(H-,24,27,28)/p+1
InChIKeyMBECXXCZWLYNAH-UHFFFAOYSA-O
XLogP4.85
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate
CID 123996420
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(6-methylsulfanylpyridine-3-carbonyl)phenyl]propyl]carbamate
CID 142721064
tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate
CID 123916563
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
CID 141369791
tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate
CID 162342831
tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
CID 165494137
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
(3R)-3-(2,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7023305
tert-butyl N-[1-[1-(2,4-dichlorophenyl)propylamino]propan-2-yl]carbamate
CID 107247740
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
tert-butyl N-[(1R)-1-[2-fluoro-4-methoxy-3-[6-[2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-3-carbonyl]phenyl]propyl]carbamate
CID 142721066

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium?
The IUPAC name of 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium (CID 123545757) is 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium.
What is the SMILES notation for 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium?
The canonical SMILES for 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium is C=C(C=CC=[N+](C)O)C(=O)c1c(Cl)ccc(C(CC)NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium?
The InChIKey is MBECXXCZWLYNAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClFN2O4/c1-7-16(24-20(27)29-21(3,4)5)14-10-11-15(22)17(18(14)23)19(26)13(2)9-8-12-25(6)28/h8-12,16H,2,7H2,1,3-6H3,(H-,24,27,28)/p+1.
What are the key properties of 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium?
4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium has a molecular weight of 425.91 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoyl]penta-2,4-dienylidene-hydroxy-methylazanium is sourced from PubChem (CID 123545757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).