1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea

C29H37ClN4O2 — CID 137253941

IUPAC1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea
SMILESC=C/C=C\C(=C/C)CCCC(C)NC(=O)N/C(C=C)=N/C(=N\C(=C/C)c1ccc(O)c(Cl)c1)C(=C)C
InChIInChI=1S/C29H37ClN4O2/c1-8-12-15-22(9-2)16-13-14-21(7)31-29(36)34-27(11-4)33-28(20(5)6)32-25(10-3)23-17-18-26(35)24(30)19-23/h8-12,15,17-19,21,35H,1,4-5,13-14,16H2,2-3,6-7H3,(H2,31,32,33,34,36)/b15-12-,22-9+,25-10-
InChIKeyPXHWATILQHAKCR-SVBOPWFWSA-N
MW509.09 g/mol
LogP7.51
Rot. Bonds11

About 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea

1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea (PubChem CID 137253941) has the molecular formula C29H37ClN4O2 and a molecular weight of 509.09 g/mol. Its IUPAC name is 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea.

Molecular Properties

Compound Name1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea
PubChem CID137253941
Molecular FormulaC29H37ClN4O2
Molecular Weight509.09 g/mol
Exact Mass508.26
IUPAC Name1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea
SMILESC=C/C=C\C(=C/C)CCCC(C)NC(=O)N/C(C=C)=N/C(=N\C(=C/C)c1ccc(O)c(Cl)c1)C(=C)C
InChIInChI=1S/C29H37ClN4O2/c1-8-12-15-22(9-2)16-13-14-21(7)31-29(36)34-27(11-4)33-28(20(5)6)32-25(10-3)23-17-18-26(35)24(30)19-23/h8-12,15,17-19,21,35H,1,4-5,13-14,16H2,2-3,6-7H3,(H2,31,32,33,34,36)/b15-12-,22-9+,25-10-
InChIKeyPXHWATILQHAKCR-SVBOPWFWSA-N
XLogP7.51
TPSA86.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea?
The IUPAC name of 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea (CID 137253941) is 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea.
What is the SMILES notation for 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea?
The canonical SMILES for 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea is C=C/C=C\C(=C/C)CCCC(C)NC(=O)N/C(C=C)=N/C(=N\C(=C/C)c1ccc(O)c(Cl)c1)C(=C)C.
What is the InChIKey of 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea?
The InChIKey is PXHWATILQHAKCR-SVBOPWFWSA-N. The full InChI is InChI=1S/C29H37ClN4O2/c1-8-12-15-22(9-2)16-13-14-21(7)31-29(36)34-27(11-4)33-28(20(5)6)32-25(10-3)23-17-18-26(35)24(30)19-23/h8-12,15,17-19,21,35H,1,4-5,13-14,16H2,2-3,6-7H3,(H2,31,32,33,34,36)/b15-12-,22-9+,25-10-.
What are the key properties of 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea?
1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea has a molecular weight of 509.09 g/mol, XLogP of 7.51, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-ethenylcarbonimidoyl]-3-[(6Z,7Z)-6-ethylidenedeca-7,9-dien-2-yl]urea is sourced from PubChem (CID 137253941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).