2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate

C42H54N4O6 — CID 89252382

IUPAC2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(CCC)C(=O)N(CCC)c2cccc(N(CCC)C(=O)N(CCC)c3ccc(CCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C42H54N4O6/c1-7-26-43(35-20-16-33(17-21-35)24-30-51-39(47)11-5)41(49)45(28-9-3)37-14-13-15-38(32-37)46(29-10-4)42(50)44(27-8-2)36-22-18-34(19-23-36)25-31-52-40(48)12-6/h11-23,32H,5-10,24-31H2,1-4H3
InChIKeyZHNHKCGEXJZWQS-UHFFFAOYSA-N
MW710.92 g/mol
LogP8.74
Rot. Bonds20

About 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate

2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate (PubChem CID 89252382) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate
PubChem CID89252382
Molecular FormulaC42H54N4O6
Molecular Weight710.92 g/mol
Exact Mass710.40
IUPAC Name2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(CCC)C(=O)N(CCC)c2cccc(N(CCC)C(=O)N(CCC)c3ccc(CCOC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/C42H54N4O6/c1-7-26-43(35-20-16-33(17-21-35)24-30-51-39(47)11-5)41(49)45(28-9-3)37-14-13-15-38(32-37)46(29-10-4)42(50)44(27-8-2)36-22-18-34(19-23-36)25-31-52-40(48)12-6/h11-23,32H,5-10,24-31H2,1-4H3
InChIKeyZHNHKCGEXJZWQS-UHFFFAOYSA-N
XLogP8.74
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(diethylamino)phenyl]ethyl prop-2-enoate
CID 68773183
2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
2-[4-[bis(4-methylbenzoyl)amino]phenyl]ethyl prop-2-enoate
CID 22374556
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 58876614
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089763
2-[4-[4-[[methyl(phenyl)hydrazinylidene]methyl]-N-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
CID 59899751
2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
CID 139538030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate (CID 89252382) is 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(N(CCC)C(=O)N(CCC)c2cccc(N(CCC)C(=O)N(CCC)c3ccc(CCOC(=O)C=C)cc3)c2)cc1.
What is the InChIKey of 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate?
The InChIKey is ZHNHKCGEXJZWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-7-26-43(35-20-16-33(17-21-35)24-30-51-39(47)11-5)41(49)45(28-9-3)37-14-13-15-38(32-37)46(29-10-4)42(50)44(27-8-2)36-22-18-34(19-23-36)25-31-52-40(48)12-6/h11-23,32H,5-10,24-31H2,1-4H3.
What are the key properties of 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate?
2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate has a molecular weight of 710.92 g/mol, XLogP of 8.74, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 89252382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).