(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

C27H27ClN2O5 — CID 118495694

IUPAC(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1cc(/C=C\c2cc(Cl)c(OC)c(N/C=C\C(=O)c3ccccc3N)c2)cc(OC)c1OC
InChIInChI=1S/C27H27ClN2O5/c1-32-24-15-18(16-25(33-2)27(24)35-4)10-9-17-13-20(28)26(34-3)22(14-17)30-12-11-23(31)19-7-5-6-8-21(19)29/h5-16,30H,29H2,1-4H3/b10-9-,12-11-
InChIKeyRTPRKGOMCQNBIN-BASFJDSNSA-N
MW494.98 g/mol
LogP5.94
Rot. Bonds10

About (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one

(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (PubChem CID 118495694) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
PubChem CID118495694
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
SMILESCOc1cc(/C=C\c2cc(Cl)c(OC)c(N/C=C\C(=O)c3ccccc3N)c2)cc(OC)c1OC
InChIInChI=1S/C27H27ClN2O5/c1-32-24-15-18(16-25(33-2)27(24)35-4)10-9-17-13-20(28)26(34-3)22(14-17)30-12-11-23(31)19-7-5-6-8-21(19)29/h5-16,30H,29H2,1-4H3/b10-9-,12-11-
InChIKeyRTPRKGOMCQNBIN-BASFJDSNSA-N
XLogP5.94
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(2-aminophenyl)-3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495394
1-(2-aminophenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154163389
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
1-(2-aminophenyl)-3-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154161631
3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154157650
(Z)-3-[3-bromo-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118495361
3-[3-chloro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 154182907
(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 140697976
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154189228
(Z)-3-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one
CID 118495563
3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one
CID 154206174

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The IUPAC name of (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one (CID 118495694) is (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is COc1cc(/C=C\c2cc(Cl)c(OC)c(N/C=C\C(=O)c3ccccc3N)c2)cc(OC)c1OC.
What is the InChIKey of (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
The InChIKey is RTPRKGOMCQNBIN-BASFJDSNSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-32-24-15-18(16-25(33-2)27(24)35-4)10-9-17-13-20(28)26(34-3)22(14-17)30-12-11-23(31)19-7-5-6-8-21(19)29/h5-16,30H,29H2,1-4H3/b10-9-,12-11-.
What are the key properties of (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one?
(Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one has a molecular weight of 494.98 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-aminophenyl)-3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one is sourced from PubChem (CID 118495694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).