ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate

C26H31NO5 — CID 175154822

IUPACethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C=Cc2ccc(OCc3cccc(C)c3)c(OC)c2)CCCC1
InChIInChI=1S/C26H31NO5/c1-4-31-25(29)26(14-5-6-15-26)27-24(28)13-11-20-10-12-22(23(17-20)30-3)32-18-21-9-7-8-19(2)16-21/h7-13,16-17H,4-6,14-15,18H2,1-3H3,(H,27,28)
InChIKeyHUGXSBXRALVHJD-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.59
Rot. Bonds9

About ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate

ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate (PubChem CID 175154822) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
PubChem CID175154822
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nameethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C=Cc2ccc(OCc3cccc(C)c3)c(OC)c2)CCCC1
InChIInChI=1S/C26H31NO5/c1-4-31-25(29)26(14-5-6-15-26)27-24(28)13-11-20-10-12-22(23(17-20)30-3)32-18-21-9-7-8-19(2)16-21/h7-13,16-17H,4-6,14-15,18H2,1-3H3,(H,27,28)
InChIKeyHUGXSBXRALVHJD-UHFFFAOYSA-N
XLogP4.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-[4-[(2,6-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175162737
ethyl 1-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enoyl]amino]cyclopentane-1-carboxylate
CID 156783474
ethyl 1-[3-[3-methoxy-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175156176
ethyl 1-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 55766582
methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 156783458
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 52725058
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685038
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate (CID 175154822) is ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate is CCOC(=O)C1(NC(=O)C=Cc2ccc(OCc3cccc(C)c3)c(OC)c2)CCCC1.
What is the InChIKey of ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate?
The InChIKey is HUGXSBXRALVHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-4-31-25(29)26(14-5-6-15-26)27-24(28)13-11-20-10-12-22(23(17-20)30-3)32-18-21-9-7-8-19(2)16-21/h7-13,16-17H,4-6,14-15,18H2,1-3H3,(H,27,28).
What are the key properties of ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate?
ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 175154822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).