N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

C21H19FN2O7 — CID 19413168

IUPACN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C21H19FN2O7/c22-14-3-7-16(8-4-14)30-12-17-9-10-19(31-17)21(27)23-18(11-25)20(26)13-1-5-15(6-2-13)24(28)29/h1-10,18,20,25-26H,11-12H2,(H,23,27)
InChIKeyDIJAOVDAPVCKMQ-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.73
Rot. Bonds9

About N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19413168) has the molecular formula C21H19FN2O7 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
PubChem CID19413168
Molecular FormulaC21H19FN2O7
Molecular Weight430.39 g/mol
Exact Mass430.12
IUPAC NameN-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C21H19FN2O7/c22-14-3-7-16(8-4-14)30-12-17-9-10-19(31-17)21(27)23-18(11-25)20(26)13-1-5-15(6-2-13)24(28)29/h1-10,18,20,25-26H,11-12H2,(H,23,27)
InChIKeyDIJAOVDAPVCKMQ-UHFFFAOYSA-N
XLogP2.73
TPSA135.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448236
ethyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-sulfanylpropanoate
CID 19465420
N-[1-(4-butan-2-ylphenyl)propyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19413099
N-(4-fluoro-3-nitrophenyl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 36705158
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
N-(4-bromo-2-fluorophenyl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465375
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
N-(1-amino-4-methylpentan-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide;hydrochloride
CID 119585414
N'-benzoyl-5-[(4-fluorophenoxy)methyl]furan-2-carbohydrazide
CID 27555711

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (CID 19413168) is N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)c1ccc(COc2ccc(F)cc2)o1.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is DIJAOVDAPVCKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O7/c22-14-3-7-16(8-4-14)30-12-17-9-10-19(31-17)21(27)23-18(11-25)20(26)13-1-5-15(6-2-13)24(28)29/h1-10,18,20,25-26H,11-12H2,(H,23,27).
What are the key properties of N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19413168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).