ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate

C21H20N2O4 — CID 171984271

IUPACethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc2c(c1)Cc1ccccc1-2)=C(/C)O
InChIInChI=1S/C21H20N2O4/c1-3-27-21(26)23-20(25)19(13(2)24)12-22-16-8-9-18-15(11-16)10-14-6-4-5-7-17(14)18/h4-9,11-12,24H,3,10H2,1-2H3,(H,23,25,26)/b19-13-,22-12+
InChIKeyVMHHESKWWURCGD-ULVKKSIPSA-N
MW364.40 g/mol
LogP4.06
Rot. Bonds4

About ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate

ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate (PubChem CID 171984271) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate
PubChem CID171984271
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc2c(c1)Cc1ccccc1-2)=C(/C)O
InChIInChI=1S/C21H20N2O4/c1-3-27-21(26)23-20(25)19(13(2)24)12-22-16-8-9-18-15(11-16)10-14-6-4-5-7-17(14)18/h4-9,11-12,24H,3,10H2,1-2H3,(H,23,25,26)/b19-13-,22-12+
InChIKeyVMHHESKWWURCGD-ULVKKSIPSA-N
XLogP4.06
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate 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

CID 89509217
CID 89509217
Ethyl 2-acetyl-3-[4-(2-{4-[(2-{[(ethoxycarbonyl)amino]carbonyl}-3-oxo-1-butenyl)amino]phenyl}ethyl)anilino]acryloylcarbamate
CID 135440837
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 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
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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate (CID 171984271) is ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate is CCOC(=O)NC(=O)C(/C=N/c1ccc2c(c1)Cc1ccccc1-2)=C(/C)O.
What is the InChIKey of ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate?
The InChIKey is VMHHESKWWURCGD-ULVKKSIPSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-27-21(26)23-20(25)19(13(2)24)12-22-16-8-9-18-15(11-16)10-14-6-4-5-7-17(14)18/h4-9,11-12,24H,3,10H2,1-2H3,(H,23,25,26)/b19-13-,22-12+.
What are the key properties of ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate?
ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate has a molecular weight of 364.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate is sourced from PubChem (CID 171984271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).