N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide

C30H27N3O5 — CID 11555282

IUPACN'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide
SMILESCc1cc(C)c(C)c(COc2ccc(-c3ccoc3C(=O)NNC(=O)c3ccc(O)c(C#N)c3)cc2)c1C
InChIInChI=1S/C30H27N3O5/c1-17-13-18(2)20(4)26(19(17)3)16-38-24-8-5-21(6-9-24)25-11-12-37-28(25)30(36)33-32-29(35)22-7-10-27(34)23(14-22)15-31/h5-14,34H,16H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyKWXRQDXNYKALBE-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.41
Rot. Bonds6

About N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide

N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide (PubChem CID 11555282) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide
PubChem CID11555282
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC NameN'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide
SMILESCc1cc(C)c(C)c(COc2ccc(-c3ccoc3C(=O)NNC(=O)c3ccc(O)c(C#N)c3)cc2)c1C
InChIInChI=1S/C30H27N3O5/c1-17-13-18(2)20(4)26(19(17)3)16-38-24-8-5-21(6-9-24)25-11-12-37-28(25)30(36)33-32-29(35)22-7-10-27(34)23(14-22)15-31/h5-14,34H,16H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyKWXRQDXNYKALBE-UHFFFAOYSA-N
XLogP5.41
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide?
The IUPAC name of N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide (CID 11555282) is N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide?
The canonical SMILES for N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide is Cc1cc(C)c(C)c(COc2ccc(-c3ccoc3C(=O)NNC(=O)c3ccc(O)c(C#N)c3)cc2)c1C.
What is the InChIKey of N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide?
The InChIKey is KWXRQDXNYKALBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-17-13-18(2)20(4)26(19(17)3)16-38-24-8-5-21(6-9-24)25-11-12-37-28(25)30(36)33-32-29(35)22-7-10-27(34)23(14-22)15-31/h5-14,34H,16H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide?
N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide has a molecular weight of 509.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4-hydroxybenzoyl)-3-[4-[(2,3,5,6-tetramethylphenyl)methoxy]phenyl]furan-2-carbohydrazide is sourced from PubChem (CID 11555282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).