N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane

C30H33FN4O2 — CID 155713241

IUPACN-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane
SMILESC=C/C(=c1/nc[nH]c1=C)C(N)NC(=O)c1ccc2c(Oc3ccc(C(C)(C)F)cc3)cccc2c1.CC
InChIInChI=1S/C28H27FN4O2.C2H6/c1-5-22(25-17(2)31-16-32-25)26(30)33-27(34)19-9-14-23-18(15-19)7-6-8-24(23)35-21-12-10-20(11-13-21)28(3,4)29;1-2/h5-16,26H,1-2,30H2,3-4H3,(H,31,32)(H,33,34);1-2H3/b25-22-;
InChIKeyUDSGEOZSDRIVBD-SIZUISDESA-N
MW500.62 g/mol
LogP5.05
Rot. Bonds7

About N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane

N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane (PubChem CID 155713241) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane
PubChem CID155713241
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC NameN-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane
SMILESC=C/C(=c1/nc[nH]c1=C)C(N)NC(=O)c1ccc2c(Oc3ccc(C(C)(C)F)cc3)cccc2c1.CC
InChIInChI=1S/C28H27FN4O2.C2H6/c1-5-22(25-17(2)31-16-32-25)26(30)33-27(34)19-9-14-23-18(15-19)7-6-8-24(23)35-21-12-10-20(11-13-21)28(3,4)29;1-2/h5-16,26H,1-2,30H2,3-4H3,(H,31,32)(H,33,34);1-2H3/b25-22-;
InChIKeyUDSGEOZSDRIVBD-SIZUISDESA-N
XLogP5.05
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane?
The IUPAC name of N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane (CID 155713241) is N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane.
What is the SMILES notation for N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane?
The canonical SMILES for N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane is C=C/C(=c1/nc[nH]c1=C)C(N)NC(=O)c1ccc2c(Oc3ccc(C(C)(C)F)cc3)cccc2c1.CC.
What is the InChIKey of N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane?
The InChIKey is UDSGEOZSDRIVBD-SIZUISDESA-N. The full InChI is InChI=1S/C28H27FN4O2.C2H6/c1-5-22(25-17(2)31-16-32-25)26(30)33-27(34)19-9-14-23-18(15-19)7-6-8-24(23)35-21-12-10-20(11-13-21)28(3,4)29;1-2/h5-16,26H,1-2,30H2,3-4H3,(H,31,32)(H,33,34);1-2H3/b25-22-;.
What are the key properties of N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane?
N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane has a molecular weight of 500.62 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-1-amino-2-(5-methylidene-1H-imidazol-4-ylidene)but-3-enyl]-5-[4-(2-fluoropropan-2-yl)phenoxy]naphthalene-2-carboxamide;ethane is sourced from PubChem (CID 155713241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).