ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate

C27H35F2N3O3 — CID 150474491

IUPACethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C27H35F2N3O3/c1-7-35-26(33)12-19(6)20-8-11-25(32(15-17(2)3)16-18(4)5)24(13-20)31-27(34)30-23-10-9-21(28)14-22(23)29/h8-14,17-18H,7,15-16H2,1-6H3,(H2,30,31,34)
InChIKeyHSMQPRLBJDNRJT-UHFFFAOYSA-N
MW487.59 g/mol
LogP6.69
Rot. Bonds10

About ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate

ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate (PubChem CID 150474491) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
PubChem CID150474491
Molecular FormulaC27H35F2N3O3
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Nameethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C27H35F2N3O3/c1-7-35-26(33)12-19(6)20-8-11-25(32(15-17(2)3)16-18(4)5)24(13-20)31-27(34)30-23-10-9-21(28)14-22(23)29/h8-14,17-18H,7,15-16H2,1-6H3,(H2,30,31,34)
InChIKeyHSMQPRLBJDNRJT-UHFFFAOYSA-N
XLogP6.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate with MolForge

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Related Compounds

(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid
CID 147558885
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate
CID 158980755
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate
CID 130331254
1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
(E)-3-[3-[(2,4-difluorophenyl)carbamoylamino]-4-(ethylamino)phenyl]but-2-enoic acid
CID 163905035
4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
CID 130303120
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea
CID 145351307
ethyl N-[(2,4-difluorophenyl)carbamoylamino]carbamate
CID 51178974
1-[2-[bis(2-methylpropyl)amino]-5-[(E)-1-cyanoprop-1-en-2-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 162610269
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate?
The IUPAC name of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate (CID 150474491) is ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate.
What is the SMILES notation for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate?
The canonical SMILES for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate is CCOC(=O)C=C(C)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate?
The InChIKey is HSMQPRLBJDNRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-7-35-26(33)12-19(6)20-8-11-25(32(15-17(2)3)16-18(4)5)24(13-20)31-27(34)30-23-10-9-21(28)14-22(23)29/h8-14,17-18H,7,15-16H2,1-6H3,(H2,30,31,34).
What are the key properties of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate?
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate has a molecular weight of 487.59 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate is sourced from PubChem (CID 150474491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).