CID 90291409

C34H26BNO4 — CID 90291409

IUPAC—
SMILES[B]c1ccc(Oc2ccc(N(c3ccc(C)cc3)c3ccc(Oc4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H26BNO4/c1-3-34(37)40-33-22-20-32(21-23-33)39-31-18-12-28(13-19-31)36(26-8-4-24(2)5-9-26)27-10-16-30(17-11-27)38-29-14-6-25(35)7-15-29/h3-23H,1H2,2H3
InChIKeyWBGNXAGYZKPHBC-UHFFFAOYSA-N
MW523.40 g/mol
LogP7.93
Rot. Bonds9

About CID 90291409

CID 90291409 (PubChem CID 90291409) has the molecular formula C34H26BNO4 and a molecular weight of 523.40 g/mol.

Molecular Properties

Compound NameCID 90291409
PubChem CID90291409
Molecular FormulaC34H26BNO4
Molecular Weight523.40 g/mol
Exact Mass523.20
IUPAC Name—
SMILES[B]c1ccc(Oc2ccc(N(c3ccc(C)cc3)c3ccc(Oc4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H26BNO4/c1-3-34(37)40-33-22-20-32(21-23-33)39-31-18-12-28(13-19-31)36(26-8-4-24(2)5-9-26)27-10-16-30(17-11-27)38-29-14-6-25(35)7-15-29/h3-23H,1H2,2H3
InChIKeyWBGNXAGYZKPHBC-UHFFFAOYSA-N
XLogP7.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
CID 58520192
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166
[4-(N-(4-chlorophenyl)-4-prop-2-enoyloxyanilino)phenyl] prop-2-enoate
CID 59832803
[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963
CID 90291377
CID 90291377
[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520199
[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909

Frequently Asked Questions

What is the IUPAC name of CID 90291409?
The IUPAC name of CID 90291409 (CID 90291409) is not available.
What is the SMILES notation for CID 90291409?
The canonical SMILES for CID 90291409 is [B]c1ccc(Oc2ccc(N(c3ccc(C)cc3)c3ccc(Oc4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of CID 90291409?
The InChIKey is WBGNXAGYZKPHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BNO4/c1-3-34(37)40-33-22-20-32(21-23-33)39-31-18-12-28(13-19-31)36(26-8-4-24(2)5-9-26)27-10-16-30(17-11-27)38-29-14-6-25(35)7-15-29/h3-23H,1H2,2H3.
What are the key properties of CID 90291409?
CID 90291409 has a molecular weight of 523.40 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90291409 is sourced from PubChem (CID 90291409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).