ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate

C30H34N4O8 — CID 135781864

IUPACethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc(CCc2ccc(/N=C/C(C(=O)NC(=O)OCC)=C(/C)O)cc2)cc1)=C(/C)O
InChIInChI=1S/C30H34N4O8/c1-5-41-29(39)33-27(37)25(19(3)35)17-31-23-13-9-21(10-14-23)7-8-22-11-15-24(16-12-22)32-18-26(20(4)36)28(38)34-30(40)42-6-2/h9-18,35-36H,5-8H2,1-4H3,(H,33,37,39)(H,34,38,40)/b25-19-,26-20+,31-17+,32-18+
InChIKeyWJBKOXXIXANSFA-CAAGXKPYSA-N
MW578.62 g/mol
LogP5.09
Rot. Bonds11

About ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate

ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate (PubChem CID 135781864) has the molecular formula C30H34N4O8 and a molecular weight of 578.62 g/mol. Its IUPAC name is ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
PubChem CID135781864
Molecular FormulaC30H34N4O8
Molecular Weight578.62 g/mol
Exact Mass578.24
IUPAC Nameethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc(CCc2ccc(/N=C/C(C(=O)NC(=O)OCC)=C(/C)O)cc2)cc1)=C(/C)O
InChIInChI=1S/C30H34N4O8/c1-5-41-29(39)33-27(37)25(19(3)35)17-31-23-13-9-21(10-14-23)7-8-22-11-15-24(16-12-22)32-18-26(20(4)36)28(38)34-30(40)42-6-2/h9-18,35-36H,5-8H2,1-4H3,(H,33,37,39)(H,34,38,40)/b25-19-,26-20+,31-17+,32-18+
InChIKeyWJBKOXXIXANSFA-CAAGXKPYSA-N
XLogP5.09
TPSA175.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate with MolForge

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Related Compounds

ethyl N-[2-[[4-[2-[4-[[2-(ethoxycarbonylcarbamoyl)-3-oxobutylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-oxobutanoyl]carbamate
CID 145922021
Ethyl 2-acetyl-3-[4-(2-{4-[(2-{[(ethoxycarbonyl)amino]carbonyl}-3-oxo-1-butenyl)amino]phenyl}ethyl)anilino]acryloylcarbamate
CID 135440837
ethyl N-[(E)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
CID 135450475
ethyl N-[2-[[4-[2-[4-[[2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
CID 135461542
Ethyl 2-acetyl-3-{4-[(2-{[(ethoxycarbonyl)amino]carbonyl}-3-oxo-1-butenyl)amino]anilino}acryloylcarbamate
CID 135514026
ethyl N-[2-[[4-[[2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
CID 135541186
ethyl N-[(Z)-2-[[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
CID 135781863
ethyl N-[(Z)-2-[[4-[2-[4-[[(Z)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate
CID 136084830
ethyl 2-acetyl-3-(2,3-dihydro-1H-phenalen-6-ylamino)acryloylcarbamate
CID 171984226
ethyl 2-acetyl-3-(9H-fluoren-2-ylamino)acryloylcarbamate
CID 171984271

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate (CID 135781864) is ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate is CCOC(=O)NC(=O)C(/C=N/c1ccc(CCc2ccc(/N=C/C(C(=O)NC(=O)OCC)=C(/C)O)cc2)cc1)=C(/C)O.
What is the InChIKey of ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate?
The InChIKey is WJBKOXXIXANSFA-CAAGXKPYSA-N. The full InChI is InChI=1S/C30H34N4O8/c1-5-41-29(39)33-27(37)25(19(3)35)17-31-23-13-9-21(10-14-23)7-8-22-11-15-24(16-12-22)32-18-26(20(4)36)28(38)34-30(40)42-6-2/h9-18,35-36H,5-8H2,1-4H3,(H,33,37,39)(H,34,38,40)/b25-19-,26-20+,31-17+,32-18+.
What are the key properties of ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate?
ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate has a molecular weight of 578.62 g/mol, XLogP of 5.09, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-[[4-[2-[4-[[(E)-2-(ethoxycarbonylcarbamoyl)-3-hydroxybut-2-enylidene]amino]phenyl]ethyl]phenyl]iminomethyl]-3-hydroxybut-2-enoyl]carbamate is sourced from PubChem (CID 135781864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).