butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane

C29H41ClO6 — CID 159862515

IUPACbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
SMILESC.C=CC(=O)OCCCC.CCCCOC(=O)/C=C/c1ccc(OC)cc1.COc1ccc(Cl)cc1
InChIInChI=1S/C14H18O3.C7H7ClO.C7H12O2.CH4/c1-3-4-11-17-14(15)10-7-12-5-8-13(16-2)9-6-12;1-9-7-4-2-6(8)3-5-7;1-3-5-6-9-7(8)4-2;/h5-10H,3-4,11H2,1-2H3;2-5H,1H3;4H,2-3,5-6H2,1H3;1H4/b10-7+;;;
InChIKeyNRIDJLDRCSOIGP-ICWQEWPPSA-N
MW521.09 g/mol
LogP7.55
Rot. Bonds11

About butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane

butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane (PubChem CID 159862515) has the molecular formula C29H41ClO6 and a molecular weight of 521.09 g/mol. Its IUPAC name is butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane.

Molecular Properties

Compound Namebutyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
PubChem CID159862515
Molecular FormulaC29H41ClO6
Molecular Weight521.09 g/mol
Exact Mass520.26
IUPAC Namebutyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
SMILESC.C=CC(=O)OCCCC.CCCCOC(=O)/C=C/c1ccc(OC)cc1.COc1ccc(Cl)cc1
InChIInChI=1S/C14H18O3.C7H7ClO.C7H12O2.CH4/c1-3-4-11-17-14(15)10-7-12-5-8-13(16-2)9-6-12;1-9-7-4-2-6(8)3-5-7;1-3-5-6-9-7(8)4-2;/h5-10H,3-4,11H2,1-2H3;2-5H,1H3;4H,2-3,5-6H2,1H3;1H4/b10-7+;;;
InChIKeyNRIDJLDRCSOIGP-ICWQEWPPSA-N
XLogP7.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.09
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
pentyl (E)-3-(4-methoxyphenyl)prop-2-enoate;tetrapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153-heptaheptacontayne
CID 163634936
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane?
The IUPAC name of butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane (CID 159862515) is butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane.
What is the SMILES notation for butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane?
The canonical SMILES for butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane is C.C=CC(=O)OCCCC.CCCCOC(=O)/C=C/c1ccc(OC)cc1.COc1ccc(Cl)cc1.
What is the InChIKey of butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane?
The InChIKey is NRIDJLDRCSOIGP-ICWQEWPPSA-N. The full InChI is InChI=1S/C14H18O3.C7H7ClO.C7H12O2.CH4/c1-3-4-11-17-14(15)10-7-12-5-8-13(16-2)9-6-12;1-9-7-4-2-6(8)3-5-7;1-3-5-6-9-7(8)4-2;/h5-10H,3-4,11H2,1-2H3;2-5H,1H3;4H,2-3,5-6H2,1H3;1H4/b10-7+;;;.
What are the key properties of butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane?
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane has a molecular weight of 521.09 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane is sourced from PubChem (CID 159862515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).