4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate

C30H41N3O7 — CID 54434842

IUPAC4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate
SMILESC=CC(=O)NCCCCOC(=O)C=Cc1ccc(OCCCCNC(=O)C=C)c(OCCCCNC(=O)C=C)c1
InChIInChI=1S/C30H41N3O7/c1-4-27(34)31-17-7-10-20-38-25-15-13-24(23-26(25)39-21-11-8-18-32-28(35)5-2)14-16-30(37)40-22-12-9-19-33-29(36)6-3/h4-6,13-16,23H,1-3,7-12,17-22H2,(H,31,34)(H,32,35)(H,33,36)
InChIKeyWJZXEJJKPXBPFB-UHFFFAOYSA-N
MW555.67 g/mol
LogP3.25
Rot. Bonds22

About 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate

4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate (PubChem CID 54434842) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate
PubChem CID54434842
Molecular FormulaC30H41N3O7
Molecular Weight555.67 g/mol
Exact Mass555.29
IUPAC Name4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate
SMILESC=CC(=O)NCCCCOC(=O)C=Cc1ccc(OCCCCNC(=O)C=C)c(OCCCCNC(=O)C=C)c1
InChIInChI=1S/C30H41N3O7/c1-4-27(34)31-17-7-10-20-38-25-15-13-24(23-26(25)39-21-11-8-18-32-28(35)5-2)14-16-30(37)40-22-12-9-19-33-29(36)6-3/h4-6,13-16,23H,1-3,7-12,17-22H2,(H,31,34)(H,32,35)(H,33,36)
InChIKeyWJZXEJJKPXBPFB-UHFFFAOYSA-N
XLogP3.25
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
4-[2-methoxy-4-[(E)-3-[4-[[(E)-3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
CID 58444525
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
2-(prop-2-enoylamino)ethyl 3-phenylprop-2-enoate
CID 172634996
4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
CID 6475190
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
6-(3-triethoxysilylpropylcarbamoyloxy)hexyl (E)-3-(3-methoxy-4-octoxyphenyl)prop-2-enoate
CID 140988134
methyl 3-[4-ethoxy-3-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]prop-2-enoate
CID 54339385
(Z)-3-(3-amino-4-propoxyphenyl)-N-pentylprop-2-enamide
CID 82152955
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
ethyl (E)-3-[3,4-bis(2-fluoroethoxy)phenyl]prop-2-enoate
CID 134093301

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate?
The IUPAC name of 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate (CID 54434842) is 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate?
The canonical SMILES for 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate is C=CC(=O)NCCCCOC(=O)C=Cc1ccc(OCCCCNC(=O)C=C)c(OCCCCNC(=O)C=C)c1.
What is the InChIKey of 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate?
The InChIKey is WJZXEJJKPXBPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O7/c1-4-27(34)31-17-7-10-20-38-25-15-13-24(23-26(25)39-21-11-8-18-32-28(35)5-2)14-16-30(37)40-22-12-9-19-33-29(36)6-3/h4-6,13-16,23H,1-3,7-12,17-22H2,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate?
4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate has a molecular weight of 555.67 g/mol, XLogP of 3.25, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoylamino)butyl 3-[3,4-bis[4-(prop-2-enoylamino)butoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 54434842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).