1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea

C31H45N3O4 — CID 130413190

IUPAC1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea
SMILESC=C(/C=c1/cccc/c1=C/C)CNC/C=C(\C=C/C)NC(=O)NCC(=C/C(C)OC)/C=C(/OC)C(C)OC
InChIInChI=1S/C31H45N3O4/c1-9-13-29(16-17-32-21-23(3)18-28-15-12-11-14-27(28)10-2)34-31(35)33-22-26(19-24(4)36-6)20-30(38-8)25(5)37-7/h9-16,18-20,24-25,32H,3,17,21-22H2,1-2,4-8H3,(H2,33,34,35)/b13-9-,26-19+,27-10-,28-18-,29-16+,30-20+
InChIKeyCVKIPAGGKIYGFH-JZZAKNGVSA-N
MW523.72 g/mol
LogP3.70
Rot. Bonds15

About 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea

1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea (PubChem CID 130413190) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea.

Molecular Properties

Compound Name1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea
PubChem CID130413190
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Name1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea
SMILESC=C(/C=c1/cccc/c1=C/C)CNC/C=C(\C=C/C)NC(=O)NCC(=C/C(C)OC)/C=C(/OC)C(C)OC
InChIInChI=1S/C31H45N3O4/c1-9-13-29(16-17-32-21-23(3)18-28-15-12-11-14-27(28)10-2)34-31(35)33-22-26(19-24(4)36-6)20-30(38-8)25(5)37-7/h9-16,18-20,24-25,32H,3,17,21-22H2,1-2,4-8H3,(H2,33,34,35)/b13-9-,26-19+,27-10-,28-18-,29-16+,30-20+
InChIKeyCVKIPAGGKIYGFH-JZZAKNGVSA-N
XLogP3.70
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea?
The IUPAC name of 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea (CID 130413190) is 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea.
What is the SMILES notation for 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea?
The canonical SMILES for 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea is C=C(/C=c1/cccc/c1=C/C)CNC/C=C(\C=C/C)NC(=O)NCC(=C/C(C)OC)/C=C(/OC)C(C)OC.
What is the InChIKey of 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea?
The InChIKey is CVKIPAGGKIYGFH-JZZAKNGVSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-9-13-29(16-17-32-21-23(3)18-28-15-12-11-14-27(28)10-2)34-31(35)33-22-26(19-24(4)36-6)20-30(38-8)25(5)37-7/h9-16,18-20,24-25,32H,3,17,21-22H2,1-2,4-8H3,(H2,33,34,35)/b13-9-,26-19+,27-10-,28-18-,29-16+,30-20+.
What are the key properties of 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea?
1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea has a molecular weight of 523.72 g/mol, XLogP of 3.70, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2E)-4,5-dimethoxy-2-(2-methoxypropylidene)hex-3-enyl]-3-[(2E,4Z)-1-[2-[(Z)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]prop-2-enylamino]hexa-2,4-dien-3-yl]urea is sourced from PubChem (CID 130413190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).