N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

C25H28N4O5 — CID 26876061

IUPACN'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C25H28N4O5/c1-5-14-29-25(32)19-9-7-6-8-18(19)23(28-29)24(31)27-26-22(30)13-11-17-10-12-20(34-16(2)3)21(15-17)33-4/h6-13,15-16H,5,14H2,1-4H3,(H,26,30)(H,27,31)/b13-11+
InChIKeyVKCKSLKMJIHWPD-ACCUITESSA-N
MW464.52 g/mol
LogP3.08
Rot. Bonds8

About N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide

N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (PubChem CID 26876061) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
PubChem CID26876061
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC NameN'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
SMILESCCCn1nc(C(=O)NNC(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C25H28N4O5/c1-5-14-29-25(32)19-9-7-6-8-18(19)23(28-29)24(31)27-26-22(30)13-11-17-10-12-20(34-16(2)3)21(15-17)33-4/h6-13,15-16H,5,14H2,1-4H3,(H,26,30)(H,27,31)/b13-11+
InChIKeyVKCKSLKMJIHWPD-ACCUITESSA-N
XLogP3.08
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26875991
N'-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889919
3-ethyl-N'-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]-4-oxophthalazine-1-carbohydrazide
CID 24634863
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 55352746
4-oxo-3-propyl-N-[(2,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 27843459
N'-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 55713248
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408547
3-butyl-N-(4-ethoxy-3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 39729695

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide (CID 26876061) is N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is CCCn1nc(C(=O)NNC(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)c2ccccc2c1=O.
What is the InChIKey of N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
The InChIKey is VKCKSLKMJIHWPD-ACCUITESSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-5-14-29-25(32)19-9-7-6-8-18(19)23(28-29)24(31)27-26-22(30)13-11-17-10-12-20(34-16(2)3)21(15-17)33-4/h6-13,15-16H,5,14H2,1-4H3,(H,26,30)(H,27,31)/b13-11+.
What are the key properties of N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide?
N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide has a molecular weight of 464.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide is sourced from PubChem (CID 26876061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).