1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea

C30H27N5O3 — CID 127033497

IUPAC1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea
SMILESCOc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H27N5O3/c1-37-24-15-7-20(8-16-24)19-28-26-5-3-4-6-27(26)29(35-34-28)31-21-9-11-22(12-10-21)32-30(36)33-23-13-17-25(38-2)18-14-23/h3-18H,19H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyQLDXYZKYNITQFD-UHFFFAOYSA-N
MW505.58 g/mol
LogP6.63
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea

1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea (PubChem CID 127033497) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea
PubChem CID127033497
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Name1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea
SMILESCOc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C30H27N5O3/c1-37-24-15-7-20(8-16-24)19-28-26-5-3-4-6-27(26)29(35-34-28)31-21-9-11-22(12-10-21)32-30(36)33-23-13-17-25(38-2)18-14-23/h3-18H,19H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyQLDXYZKYNITQFD-UHFFFAOYSA-N
XLogP6.63
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea (CID 127033497) is 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea is COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea?
The InChIKey is QLDXYZKYNITQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-37-24-15-7-20(8-16-24)19-28-26-5-3-4-6-27(26)29(35-34-28)31-21-9-11-22(12-10-21)32-30(36)33-23-13-17-25(38-2)18-14-23/h3-18H,19H2,1-2H3,(H,31,35)(H2,32,33,36).
What are the key properties of 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea?
1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea has a molecular weight of 505.58 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]urea is sourced from PubChem (CID 127033497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).