ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate

C34H29N5O3 — CID 59045285

IUPACethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(N(c2ccccc2)c2ccc(N(C)C)cc2)cc1)c1nc2nc3ccccc3nc2o1
InChIInChI=1S/C34H29N5O3/c1-4-41-34(40)28(32-37-31-33(42-32)36-30-13-9-8-12-29(30)35-31)22-23-14-16-26(17-15-23)39(25-10-6-5-7-11-25)27-20-18-24(19-21-27)38(2)3/h5-22H,4H2,1-3H3/b28-22-
InChIKeyIYZZRCNETOXBAV-SLMZUGIISA-N
MW555.64 g/mol
LogP7.41
Rot. Bonds8

About ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate

ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate (PubChem CID 59045285) has the molecular formula C34H29N5O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate
PubChem CID59045285
Molecular FormulaC34H29N5O3
Molecular Weight555.64 g/mol
Exact Mass555.23
IUPAC Nameethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(N(c2ccccc2)c2ccc(N(C)C)cc2)cc1)c1nc2nc3ccccc3nc2o1
InChIInChI=1S/C34H29N5O3/c1-4-41-34(40)28(32-37-31-33(42-32)36-30-13-9-8-12-29(30)35-31)22-23-14-16-26(17-15-23)39(25-10-6-5-7-11-25)27-20-18-24(19-21-27)38(2)3/h5-22H,4H2,1-3H3/b28-22-
InChIKeyIYZZRCNETOXBAV-SLMZUGIISA-N
XLogP7.41
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl (E)-2-(diethylamino)-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 6054596
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
(E)-2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6285659
ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate
CID 70457087
2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
CID 2911490
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
(Z)-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]but-3-en-2-one
CID 59096446
ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate
CID 70456671
ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate
CID 54088325

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate (CID 59045285) is ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate is CCOC(=O)/C(=C\c1ccc(N(c2ccccc2)c2ccc(N(C)C)cc2)cc1)c1nc2nc3ccccc3nc2o1.
What is the InChIKey of ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate?
The InChIKey is IYZZRCNETOXBAV-SLMZUGIISA-N. The full InChI is InChI=1S/C34H29N5O3/c1-4-41-34(40)28(32-37-31-33(42-32)36-30-13-9-8-12-29(30)35-31)22-23-14-16-26(17-15-23)39(25-10-6-5-7-11-25)27-20-18-24(19-21-27)38(2)3/h5-22H,4H2,1-3H3/b28-22-.
What are the key properties of ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate?
ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate has a molecular weight of 555.64 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]-2-([1,3]oxazolo[4,5-b]quinoxalin-2-yl)prop-2-enoate is sourced from PubChem (CID 59045285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).