4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid

C25H32N2O5 — CID 4843484

IUPAC4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid
SMILESCOc1cc(C(=O)NN=C(CCC(=O)O)c2ccc(C(C)(C)C)cc2)ccc1OC(C)C
InChIInChI=1S/C25H32N2O5/c1-16(2)32-21-13-9-18(15-22(21)31-6)24(30)27-26-20(12-14-23(28)29)17-7-10-19(11-8-17)25(3,4)5/h7-11,13,15-16H,12,14H2,1-6H3,(H,27,30)(H,28,29)
InChIKeyBPDSREJCHKZSRZ-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.78
Rot. Bonds9

About 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid

4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid (PubChem CID 4843484) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid
PubChem CID4843484
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid
SMILESCOc1cc(C(=O)NN=C(CCC(=O)O)c2ccc(C(C)(C)C)cc2)ccc1OC(C)C
InChIInChI=1S/C25H32N2O5/c1-16(2)32-21-13-9-18(15-22(21)31-6)24(30)27-26-20(12-14-23(28)29)17-7-10-19(11-8-17)25(3,4)5/h7-11,13,15-16H,12,14H2,1-6H3,(H,27,30)(H,28,29)
InChIKeyBPDSREJCHKZSRZ-UHFFFAOYSA-N
XLogP4.78
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-(1-phenylbutylideneamino)benzamide
CID 3988968
4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid
CID 4994062
3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249605
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]benzamide
CID 40604063
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N-(cyclohexylideneamino)-3-methoxy-4-propan-2-yloxybenzamide
CID 18229626
N-(3-hydroxy-2-pyridinyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 46663784
3-methoxy-N'-(3-phenylpropanoyl)-4-propan-2-yloxybenzohydrazide
CID 7972010
3,4-dimethoxy-N-(5-methylhexan-2-ylideneamino)benzamide
CID 5146609
N-[(E)-(4-tert-butylphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6906719
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
3-methoxy-N-naphthalen-1-yl-4-propan-2-yloxybenzamide
CID 112762780

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid (CID 4843484) is 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid is COc1cc(C(=O)NN=C(CCC(=O)O)c2ccc(C(C)(C)C)cc2)ccc1OC(C)C.
What is the InChIKey of 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid?
The InChIKey is BPDSREJCHKZSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-16(2)32-21-13-9-18(15-22(21)31-6)24(30)27-26-20(12-14-23(28)29)17-7-10-19(11-8-17)25(3,4)5/h7-11,13,15-16H,12,14H2,1-6H3,(H,27,30)(H,28,29).
What are the key properties of 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid?
4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid has a molecular weight of 440.54 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-4-[(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinylidene]butanoic acid is sourced from PubChem (CID 4843484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).