[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate

C67H53N3O4 — CID 58520084

IUPAC[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(-c7ccc(OC(=O)C(=C)C)cc7)cc6)cc5)n4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C67H53N3O4/c1-6-66(71)73-62-40-24-51(25-41-62)49-16-32-58(33-17-49)68(56-28-12-47(4)13-29-56)60-36-20-53(21-37-60)64-44-45-65(70(64)55-10-8-7-9-11-55)54-22-38-61(39-23-54)69(57-30-14-48(5)15-31-57)59-34-18-50(19-35-59)52-26-42-63(43-27-52)74-67(72)46(2)3/h6-45H,1-2H2,3-5H3
InChIKeyYIINMODZFHUDSL-UHFFFAOYSA-N
MW964.18 g/mol
LogP17.27
Rot. Bonds15

About [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 58520084) has the molecular formula C67H53N3O4 and a molecular weight of 964.18 g/mol. Its IUPAC name is [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID58520084
Molecular FormulaC67H53N3O4
Molecular Weight964.18 g/mol
Exact Mass963.40
IUPAC Name[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(-c7ccc(OC(=O)C(=C)C)cc7)cc6)cc5)n4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C67H53N3O4/c1-6-66(71)73-62-40-24-51(25-41-62)49-16-32-58(33-17-49)68(56-28-12-47(4)13-29-56)60-36-20-53(21-37-60)64-44-45-65(70(64)55-10-8-7-9-11-55)54-22-38-61(39-23-54)69(57-30-14-48(5)15-31-57)59-34-18-50(19-35-59)52-26-42-63(43-27-52)74-67(72)46(2)3/h6-45H,1-2H2,3-5H3
InChIKeyYIINMODZFHUDSL-UHFFFAOYSA-N
XLogP17.27
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.18
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate (CID 58520084) is [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(-c7ccc(OC(=O)C(=C)C)cc7)cc6)cc5)n4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is YIINMODZFHUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H53N3O4/c1-6-66(71)73-62-40-24-51(25-41-62)49-16-32-58(33-17-49)68(56-28-12-47(4)13-29-56)60-36-20-53(21-37-60)64-44-45-65(70(64)55-10-8-7-9-11-55)54-22-38-61(39-23-54)69(57-30-14-48(5)15-31-57)59-34-18-50(19-35-59)52-26-42-63(43-27-52)74-67(72)46(2)3/h6-45H,1-2H2,3-5H3.
What are the key properties of [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 964.18 g/mol, XLogP of 17.27, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-(4-prop-2-enoyloxyphenyl)phenyl]anilino)phenyl]-1-phenylpyrrol-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58520084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).