[(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid

C29H34N2O6 — CID 143393375

IUPAC[(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid
SMILESCC/C=C(\C=C(/C)Oc1ccc(-c2noc3cc(OC)ccc23)cc1CCC)CC(C)C(=O)NC(=O)O
InChIInChI=1S/C29H34N2O6/c1-6-8-20(14-18(3)28(32)30-29(33)34)15-19(4)36-25-13-10-22(16-21(25)9-7-2)27-24-12-11-23(35-5)17-26(24)37-31-27/h8,10-13,15-18H,6-7,9,14H2,1-5H3,(H,30,32)(H,33,34)/b19-15+,20-8-
InChIKeyHZZNXOSVTRFTOF-AYMBXCOOSA-N
MW506.60 g/mol
LogP6.90
Rot. Bonds11

About [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid

[(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid (PubChem CID 143393375) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid.

Molecular Properties

Compound Name[(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid
PubChem CID143393375
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
IUPAC Name[(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid
SMILESCC/C=C(\C=C(/C)Oc1ccc(-c2noc3cc(OC)ccc23)cc1CCC)CC(C)C(=O)NC(=O)O
InChIInChI=1S/C29H34N2O6/c1-6-8-20(14-18(3)28(32)30-29(33)34)15-19(4)36-25-13-10-22(16-21(25)9-7-2)27-24-12-11-23(35-5)17-26(24)37-31-27/h8,10-13,15-18H,6-7,9,14H2,1-5H3,(H,30,32)(H,33,34)/b19-15+,20-8-
InChIKeyHZZNXOSVTRFTOF-AYMBXCOOSA-N
XLogP6.90
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methylpropoxy)-5-[6-(2-methylpropoxy)-1,2-benzoxazol-3-yl]phenyl]propanoic acid
CID 72705685
3-(4-hydroxy-3-propylphenyl)-1,2-benzoxazol-6-ol
CID 135524469
4-(6-methoxy-1,2-benzoxazol-3-yl)aniline
CID 82105934
3-(5-methoxy-1,2-benzoxazol-3-yl)benzoic acid
CID 59828587
5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54537389
ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
CID 14012526
methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate
CID 91318800
(3-ethyl-1,2-benzoxazol-6-yl) acetate
CID 15563065
(2S)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 44582932
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108792026
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoic acid
CID 119223782
tert-butyl-[1-(6-methoxy-1,2-benzoxazol-3-yl)ethyl]carbamic acid
CID 67015772

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid?
The IUPAC name of [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid (CID 143393375) is [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid.
What is the SMILES notation for [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid?
The canonical SMILES for [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid is CC/C=C(\C=C(/C)Oc1ccc(-c2noc3cc(OC)ccc23)cc1CCC)CC(C)C(=O)NC(=O)O.
What is the InChIKey of [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid?
The InChIKey is HZZNXOSVTRFTOF-AYMBXCOOSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-6-8-20(14-18(3)28(32)30-29(33)34)15-19(4)36-25-13-10-22(16-21(25)9-7-2)27-24-12-11-23(35-5)17-26(24)37-31-27/h8,10-13,15-18H,6-7,9,14H2,1-5H3,(H,30,32)(H,33,34)/b19-15+,20-8-.
What are the key properties of [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid?
[(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid has a molecular weight of 506.60 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(E)-2-[4-(6-methoxy-1,2-benzoxazol-3-yl)-2-propylphenoxy]prop-1-enyl]-2-methylhept-4-enoyl]carbamic acid is sourced from PubChem (CID 143393375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).