1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene

C20H22ClNO5 — CID 2284502

IUPAC1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(OCCCCOc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1
InChIInChI=1S/C20H22ClNO5/c1-3-6-15-7-9-19(20(13-15)25-2)27-12-5-4-11-26-18-10-8-16(22(23)24)14-17(18)21/h3,6-10,13-14H,4-5,11-12H2,1-2H3/b6-3+
InChIKeyCJJWSRNORSYHJM-ZZXKWVIFSA-N
MW391.85 g/mol
LogP5.53
Rot. Bonds10

About 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene

1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene (PubChem CID 2284502) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
PubChem CID2284502
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(OCCCCOc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1
InChIInChI=1S/C20H22ClNO5/c1-3-6-15-7-9-19(20(13-15)25-2)27-12-5-4-11-26-18-10-8-16(22(23)24)14-17(18)21/h3,6-10,13-14H,4-5,11-12H2,1-2H3/b6-3+
InChIKeyCJJWSRNORSYHJM-ZZXKWVIFSA-N
XLogP5.53
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanamine
CID 62582661
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
1-[4-(4-fluorophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
CID 2292081
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
2-methoxy-1-nitro-4-prop-1-enylbenzene
CID 175860863
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene?
The IUPAC name of 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene (CID 2284502) is 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene is C/C=C/c1ccc(OCCCCOc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1.
What is the InChIKey of 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene?
The InChIKey is CJJWSRNORSYHJM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-3-6-15-7-9-19(20(13-15)25-2)27-12-5-4-11-26-18-10-8-16(22(23)24)14-17(18)21/h3,6-10,13-14H,4-5,11-12H2,1-2H3/b6-3+.
What are the key properties of 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene?
1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene has a molecular weight of 391.85 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 2284502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).