N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline

C27H30ClNO3 — CID 126119435

IUPACN-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
SMILESC=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1cccc(Cl)c1
InChIInChI=1S/C27H30ClNO3/c1-4-8-22-15-21(18-29-24-11-13-25(14-12-24)30-5-2)17-26(31-6-3)27(22)32-19-20-9-7-10-23(28)16-20/h4,7,9-17,29H,1,5-6,8,18-19H2,2-3H3
InChIKeyDNGFARVWHRCTKF-UHFFFAOYSA-N
MW451.99 g/mol
LogP7.06
Rot. Bonds12

About N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline

N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline (PubChem CID 126119435) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
PubChem CID126119435
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC NameN-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
SMILESC=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1cccc(Cl)c1
InChIInChI=1S/C27H30ClNO3/c1-4-8-22-15-21(18-29-24-11-13-25(14-12-24)30-5-2)17-26(31-6-3)27(22)32-19-20-9-7-10-23(28)16-20/h4,7,9-17,29H,1,5-6,8,18-19H2,2-3H3
InChIKeyDNGFARVWHRCTKF-UHFFFAOYSA-N
XLogP7.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126124704
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988
4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
CID 126126864
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126115921
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
CID 126125593
N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126122017
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126118027
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126127578
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126121641
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
5-chloro-N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126127689

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline (CID 126119435) is N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline is C=CCc1cc(CNc2ccc(OCC)cc2)cc(OCC)c1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline?
The InChIKey is DNGFARVWHRCTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO3/c1-4-8-22-15-21(18-29-24-11-13-25(14-12-24)30-5-2)17-26(31-6-3)27(22)32-19-20-9-7-10-23(28)16-20/h4,7,9-17,29H,1,5-6,8,18-19H2,2-3H3.
What are the key properties of N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline?
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline has a molecular weight of 451.99 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 126119435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).