1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea

C27H37ClN4O2 — CID 137253942

IUPAC1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea
SMILESC=C(C)C(=N/C(=C\C)c1ccc(O)c(Cl)c1)/N=C(\C)NC(=O)N[C@H](C)CCCC(/C=C\C)=C/C
InChIInChI=1S/C27H37ClN4O2/c1-8-12-21(9-2)14-11-13-19(6)29-27(34)31-20(7)30-26(18(4)5)32-24(10-3)22-15-16-25(33)23(28)17-22/h8-10,12,15-17,19,33H,4,11,13-14H2,1-3,5-7H3,(H2,29,30,31,32,34)/b12-8-,21-9+,24-10-/t19-/m1/s1
InChIKeyLLLLOZZRIYREMS-UKTMLMDBSA-N
MW485.07 g/mol
LogP7.18
Rot. Bonds9

About 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea

1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea (PubChem CID 137253942) has the molecular formula C27H37ClN4O2 and a molecular weight of 485.07 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-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-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-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea
PubChem CID137253942
Molecular FormulaC27H37ClN4O2
Molecular Weight485.07 g/mol
Exact Mass484.26
IUPAC Name1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea
SMILESC=C(C)C(=N/C(=C\C)c1ccc(O)c(Cl)c1)/N=C(\C)NC(=O)N[C@H](C)CCCC(/C=C\C)=C/C
InChIInChI=1S/C27H37ClN4O2/c1-8-12-21(9-2)14-11-13-19(6)29-27(34)31-20(7)30-26(18(4)5)32-24(10-3)22-15-16-25(33)23(28)17-22/h8-10,12,15-17,19,33H,4,11,13-14H2,1-3,5-7H3,(H2,29,30,31,32,34)/b12-8-,21-9+,24-10-/t19-/m1/s1
InChIKeyLLLLOZZRIYREMS-UKTMLMDBSA-N
XLogP7.18
TPSA86.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 57.18
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-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-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-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea (CID 137253942) is 1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-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-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-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-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea is C=C(C)C(=N/C(=C\C)c1ccc(O)c(Cl)c1)/N=C(\C)NC(=O)N[C@H](C)CCCC(/C=C\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-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea?
The InChIKey is LLLLOZZRIYREMS-UKTMLMDBSA-N. The full InChI is InChI=1S/C27H37ClN4O2/c1-8-12-21(9-2)14-11-13-19(6)29-27(34)31-20(7)30-26(18(4)5)32-24(10-3)22-15-16-25(33)23(28)17-22/h8-10,12,15-17,19,33H,4,11,13-14H2,1-3,5-7H3,(H2,29,30,31,32,34)/b12-8-,21-9+,24-10-/t19-/m1/s1.
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-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea?
1-[N-[N-[(Z)-1-(3-chloro-4-hydroxyphenyl)prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]-C-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea has a molecular weight of 485.07 g/mol, XLogP of 7.18, 9 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-methylcarbonimidoyl]-3-[(Z,2R,6Z)-6-ethylidenenon-7-en-2-yl]urea is sourced from PubChem (CID 137253942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).