ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate

C22H23NO5 — CID 54684566

IUPACethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate
SMILESCCOC(=O)/C(C(=O)/C=C/c1ccco1)=C(O)\C=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H23NO5/c1-4-27-22(26)21(20(25)14-12-18-6-5-15-28-18)19(24)13-9-16-7-10-17(11-8-16)23(2)3/h5-15,24H,4H2,1-3H3/b13-9+,14-12+,21-19+
InChIKeyIDZFORRZFASFHU-NKOKBKPTSA-N
MW381.43 g/mol
LogP4.02
Rot. Bonds8

About ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate

ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate (PubChem CID 54684566) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate
PubChem CID54684566
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate
SMILESCCOC(=O)/C(C(=O)/C=C/c1ccco1)=C(O)\C=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H23NO5/c1-4-27-22(26)21(20(25)14-12-18-6-5-15-28-18)19(24)13-9-16-7-10-17(11-8-16)23(2)3/h5-15,24H,4H2,1-3H3/b13-9+,14-12+,21-19+
InChIKeyIDZFORRZFASFHU-NKOKBKPTSA-N
XLogP4.02
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate
CID 101496256
2-[4-(dimethylamino)phenyl]ethyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
CID 45109657
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
ethyl (Z)-3-(furan-2-yl)-2-phenylprop-2-enoate
CID 170872169
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
(1E,4Z)-1-(furan-2-yl)-5-phenylpenta-1,4-dien-3-one
CID 92904073
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
(E)-1-amino-4-(furan-2-yl)but-3-en-2-one
CID 82502541
3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid
CID 135005315

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate (CID 54684566) is ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate is CCOC(=O)/C(C(=O)/C=C/c1ccco1)=C(O)\C=C\c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate?
The InChIKey is IDZFORRZFASFHU-NKOKBKPTSA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-27-22(26)21(20(25)14-12-18-6-5-15-28-18)19(24)13-9-16-7-10-17(11-8-16)23(2)3/h5-15,24H,4H2,1-3H3/b13-9+,14-12+,21-19+.
What are the key properties of ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate?
ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate has a molecular weight of 381.43 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[4-(dimethylamino)phenyl]-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-hydroxypenta-2,4-dienoate is sourced from PubChem (CID 54684566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).