1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

C30H28ClFN4O2 — CID 137297890

IUPAC1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C30H28ClFN4O2/c1-4-27(38)35-12-14-36(15-13-35)30-22-17-24(31)23(28-25(32)10-7-11-26(28)37)16-21(22)29(33-34-30)20-9-6-5-8-19(20)18(2)3/h4-11,16-18,37H,1,12-15H2,2-3H3
InChIKeyASLMBSYLUVSWDO-UHFFFAOYSA-N
MW531.03 g/mol
LogP6.42
Rot. Bonds5

About 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297890) has the molecular formula C30H28ClFN4O2 and a molecular weight of 531.03 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137297890
Molecular FormulaC30H28ClFN4O2
Molecular Weight531.03 g/mol
Exact Mass530.19
IUPAC Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C30H28ClFN4O2/c1-4-27(38)35-12-14-36(15-13-35)30-22-17-24(31)23(28-25(32)10-7-11-26(28)37)16-21(22)29(33-34-30)20-9-6-5-8-19(20)18(2)3/h4-11,16-18,37H,1,12-15H2,2-3H3
InChIKeyASLMBSYLUVSWDO-UHFFFAOYSA-N
XLogP6.42
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297890) is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ASLMBSYLUVSWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O2/c1-4-27(38)35-12-14-36(15-13-35)30-22-17-24(31)23(28-25(32)10-7-11-26(28)37)16-21(22)29(33-34-30)20-9-6-5-8-19(20)18(2)3/h4-11,16-18,37H,1,12-15H2,2-3H3.
What are the key properties of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 531.03 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-propan-2-ylphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).