[4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate

C34H32N2O4 — CID 22089956

IUPAC[4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(C)c2ccc(C(=O)c3ccc(N(C)c4ccc(C5CCCO5)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H32N2O4/c1-4-33(37)40-31-21-19-30(20-22-31)36(3)29-17-11-26(12-18-29)34(38)25-9-15-28(16-10-25)35(2)27-13-7-24(8-14-27)32-6-5-23-39-32/h4,7-22,32H,1,5-6,23H2,2-3H3
InChIKeyGAPQIKGONBTPMR-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.40
Rot. Bonds9

About [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate

[4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate (PubChem CID 22089956) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate
PubChem CID22089956
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name[4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(C)c2ccc(C(=O)c3ccc(N(C)c4ccc(C5CCCO5)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H32N2O4/c1-4-33(37)40-31-21-19-30(20-22-31)36(3)29-17-11-26(12-18-29)34(38)25-9-15-28(16-10-25)35(2)27-13-7-24(8-14-27)32-6-5-23-39-32/h4,7-22,32H,1,5-6,23H2,2-3H3
InChIKeyGAPQIKGONBTPMR-UHFFFAOYSA-N
XLogP7.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate
CID 122683290
[4-(4-bromobenzoyl)phenyl] prop-2-enoate
CID 67394017
[4-(4-benzoylphenoxy)carbonyloxyphenyl] prop-2-enoate
CID 151151993
N,N-dimethylmethanamine;2-phenyloxolane
CID 71271242
oxirane;phenyl prop-2-enoate
CID 87443709
2-(4-prop-1-en-2-ylphenyl)oxane
CID 151047366
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
[4-(oxiran-2-yl)phenyl] acetate
CID 10921072
2-(4-chlorophenyl)oxolane;formaldehyde
CID 169170436
(4-propanoylphenyl) prop-2-enoate
CID 86070287
N-methyl-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 71934119

Frequently Asked Questions

What is the IUPAC name of [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate?
The IUPAC name of [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate (CID 22089956) is [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate?
The canonical SMILES for [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(C)c2ccc(C(=O)c3ccc(N(C)c4ccc(C5CCCO5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate?
The InChIKey is GAPQIKGONBTPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-4-33(37)40-31-21-19-30(20-22-31)36(3)29-17-11-26(12-18-29)34(38)25-9-15-28(16-10-25)35(2)27-13-7-24(8-14-27)32-6-5-23-39-32/h4,7-22,32H,1,5-6,23H2,2-3H3.
What are the key properties of [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate?
[4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate has a molecular weight of 532.64 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-methyl-4-[4-[N-methyl-4-(oxolan-2-yl)anilino]benzoyl]anilino]phenyl] prop-2-enoate is sourced from PubChem (CID 22089956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).