(2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid

C22H20N2O4 — CID 155313818

IUPAC(2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(C(=O)O)\C(=C/C=C)C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-3-5-19(20(6-4-2)22(26)27)21(25)24-16-9-13-18(14-10-16)28-17-11-7-15(23)8-12-17/h3-14H,1-2,23H2,(H,24,25)(H,26,27)/b19-5+,20-6+
InChIKeyLRDHWAGZKNILFW-OGBZJDJUSA-N
MW376.41 g/mol
LogP4.31
Rot. Bonds8

About (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid

(2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid (PubChem CID 155313818) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid
PubChem CID155313818
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid
SMILESC=C/C=C(C(=O)O)\C(=C/C=C)C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C22H20N2O4/c1-3-5-19(20(6-4-2)22(26)27)21(25)24-16-9-13-18(14-10-16)28-17-11-7-15(23)8-12-17/h3-14H,1-2,23H2,(H,24,25)(H,26,27)/b19-5+,20-6+
InChIKeyLRDHWAGZKNILFW-OGBZJDJUSA-N
XLogP4.31
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid?
The IUPAC name of (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid (CID 155313818) is (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid?
The canonical SMILES for (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid is C=C/C=C(C(=O)O)\C(=C/C=C)C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid?
The InChIKey is LRDHWAGZKNILFW-OGBZJDJUSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-3-5-19(20(6-4-2)22(26)27)21(25)24-16-9-13-18(14-10-16)28-17-11-7-15(23)8-12-17/h3-14H,1-2,23H2,(H,24,25)(H,26,27)/b19-5+,20-6+.
What are the key properties of (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid?
(2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid has a molecular weight of 376.41 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-[[4-(4-aminophenoxy)phenyl]carbamoyl]-2-prop-2-enylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 155313818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).